5-[2-[[(2S)-1-methoxypropan-2-yl]amino]-7-(4-methylcyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-N-propan-2-ylpyridine-2-carboxamide;[5-[2-[[(2S)-1-methoxypropan-2-yl]amino]-7-(4-methylcyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-pyridinyl]-(4-methylpiperazin-1-yl)methanone;[5-[2-[[(2S)-1-methoxypropan-2-yl]amino]-7-(4-methylcyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-pyridinyl]-morpholin-4-ylmethanone

C81H111N19O7 — CID 157417296

IUPAC5-[2-[[(2S)-1-methoxypropan-2-yl]amino]-7-(4-methylcyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-N-propan-2-ylpyridine-2-carboxamide;[5-[2-[[(2S)-1-methoxypropan-2-yl]amino]-7-(4-methylcyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-pyridinyl]-(4-methylpiperazin-1-yl)methanone;[5-[2-[[(2S)-1-methoxypropan-2-yl]amino]-7-(4-methylcyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-pyridinyl]-morpholin-4-ylmethanone
SMILESCOC[C@H](C)Nc1ncc2c(-c3ccc(C(=O)N4CCN(C)CC4)nc3)cc(C3CCC(C)CC3)n2n1.COC[C@H](C)Nc1ncc2c(-c3ccc(C(=O)N4CCOCC4)nc3)cc(C3CCC(C)CC3)n2n1.COC[C@H](C)Nc1ncc2c(-c3ccc(C(=O)NC(C)C)nc3)cc(C3CCC(C)CC3)n2n1
InChIInChI=1S/C28H39N7O2.C27H36N6O3.C26H36N6O2/c1-19-5-7-21(8-6-19)25-15-23(26-17-30-28(32-35(25)26)31-20(2)18-37-4)22-9-10-24(29-16-22)27(36)34-13-11-33(3)12-14-34;1-18-4-6-20(7-5-18)24-14-22(25-16-29-27(31-33(24)25)30-19(2)17-35-3)21-8-9-23(28-15-21)26(34)32-10-12-36-13-11-32;1-16(2)29-25(33)22-11-10-20(13-27-22)21-12-23(19-8-6-17(3)7-9-19)32-24(21)14-28-26(31-32)30-18(4)15-34-5/h9-10,15-17,19-21H,5-8,11-14,18H2,1-4H3,(H,31,32);8-9,14-16,18-20H,4-7,10-13,17H2,1-3H3,(H,30,31);10-14,16-19H,6-9,15H2,1-5H3,(H,29,33)(H,30,31)/t19?,20-,21?;18?,19-,20?;17?,18-,19?/m000/s1
InChIKeyBOZRNORPPTVFAZ-BIKNIQIHSA-N
MW1462.90 g/mol
LogP12.59
Rot. Bonds22

About 5-[2-[[(2S)-1-methoxypropan-2-yl]amino]-7-(4-methylcyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-N-propan-2-ylpyridine-2-carboxamide;[5-[2-[[(2S)-1-methoxypropan-2-yl]amino]-7-(4-methylcyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-pyridinyl]-(4-methylpiperazin-1-yl)methanone;[5-[2-[[(2S)-1-methoxypropan-2-yl]amino]-7-(4-methylcyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-pyridinyl]-morpholin-4-ylmethanone

5-[2-[[(2S)-1-methoxypropan-2-yl]amino]-7-(4-methylcyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-N-propan-2-ylpyridine-2-carboxamide;[5-[2-[[(2S)-1-methoxypropan-2-yl]amino]-7-(4-methylcyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-pyridinyl]-(4-methylpiperazin-1-yl)methanone;[5-[2-[[(2S)-1-methoxypropan-2-yl]amino]-7-(4-methylcyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-pyridinyl]-morpholin-4-ylmethanone (PubChem CID 157417296) has the molecular formula C81H111N19O7 and a molecular weight of 1462.90 g/mol. Its IUPAC name is 5-[2-[[(2S)-1-methoxypropan-2-yl]amino]-7-(4-methylcyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-N-propan-2-ylpyridine-2-carboxamide;[5-[2-[[(2S)-1-methoxypropan-2-yl]amino]-7-(4-methylcyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-pyridinyl]-(4-methylpiperazin-1-yl)methanone;[5-[2-[[(2S)-1-methoxypropan-2-yl]amino]-7-(4-methylcyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-pyridinyl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name5-[2-[[(2S)-1-methoxypropan-2-yl]amino]-7-(4-methylcyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-N-propan-2-ylpyridine-2-carboxamide;[5-[2-[[(2S)-1-methoxypropan-2-yl]amino]-7-(4-methylcyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-pyridinyl]-(4-methylpiperazin-1-yl)methanone;[5-[2-[[(2S)-1-methoxypropan-2-yl]amino]-7-(4-methylcyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-pyridinyl]-morpholin-4-ylmethanone
PubChem CID157417296
Molecular FormulaC81H111N19O7
Molecular Weight1462.90 g/mol
Exact Mass1461.89
IUPAC Name5-[2-[[(2S)-1-methoxypropan-2-yl]amino]-7-(4-methylcyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-N-propan-2-ylpyridine-2-carboxamide;[5-[2-[[(2S)-1-methoxypropan-2-yl]amino]-7-(4-methylcyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-pyridinyl]-(4-methylpiperazin-1-yl)methanone;[5-[2-[[(2S)-1-methoxypropan-2-yl]amino]-7-(4-methylcyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-pyridinyl]-morpholin-4-ylmethanone
SMILESCOC[C@H](C)Nc1ncc2c(-c3ccc(C(=O)N4CCN(C)CC4)nc3)cc(C3CCC(C)CC3)n2n1.COC[C@H](C)Nc1ncc2c(-c3ccc(C(=O)N4CCOCC4)nc3)cc(C3CCC(C)CC3)n2n1.COC[C@H](C)Nc1ncc2c(-c3ccc(C(=O)NC(C)C)nc3)cc(C3CCC(C)CC3)n2n1
InChIInChI=1S/C28H39N7O2.C27H36N6O3.C26H36N6O2/c1-19-5-7-21(8-6-19)25-15-23(26-17-30-28(32-35(25)26)31-20(2)18-37-4)22-9-10-24(29-16-22)27(36)34-13-11-33(3)12-14-34;1-18-4-6-20(7-5-18)24-14-22(25-16-29-27(31-33(24)25)30-19(2)17-35-3)21-8-9-23(28-15-21)26(34)32-10-12-36-13-11-32;1-16(2)29-25(33)22-11-10-20(13-27-22)21-12-23(19-8-6-17(3)7-9-19)32-24(21)14-28-26(31-32)30-18(4)15-34-5/h9-10,15-17,19-21H,5-8,11-14,18H2,1-4H3,(H,31,32);8-9,14-16,18-20H,4-7,10-13,17H2,1-3H3,(H,30,31);10-14,16-19H,6-9,15H2,1-5H3,(H,29,33)(H,30,31)/t19?,20-,21?;18?,19-,20?;17?,18-,19?/m000/s1
InChIKeyBOZRNORPPTVFAZ-BIKNIQIHSA-N
XLogP12.59
TPSA275.21 Ų
H-Bond Donors4
H-Bond Acceptors23
Rotatable Bonds22
Heavy Atoms107
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001462.90
LogP ≤ 512.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1023

Analyze 5-[2-[[(2S)-1-methoxypropan-2-yl]amino]-7-(4-methylcyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-N-propan-2-ylpyridine-2-carboxamide;[5-[2-[[(2S)-1-methoxypropan-2-yl]amino]-7-(4-methylcyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-pyridinyl]-(4-methylpiperazin-1-yl)methanone;[5-[2-[[(2S)-1-methoxypropan-2-yl]amino]-7-(4-methylcyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-pyridinyl]-morpholin-4-ylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[[(2S)-1-methoxypropan-2-yl]amino]-7-(4-methylcyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-N-propan-2-ylpyridine-2-carboxamide;[5-[2-[[(2S)-1-methoxypropan-2-yl]amino]-7-(4-methylcyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-pyridinyl]-(4-methylpiperazin-1-yl)methanone;[5-[2-[[(2S)-1-methoxypropan-2-yl]amino]-7-(4-methylcyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-pyridinyl]-morpholin-4-ylmethanone?
The IUPAC name of 5-[2-[[(2S)-1-methoxypropan-2-yl]amino]-7-(4-methylcyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-N-propan-2-ylpyridine-2-carboxamide;[5-[2-[[(2S)-1-methoxypropan-2-yl]amino]-7-(4-methylcyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-pyridinyl]-(4-methylpiperazin-1-yl)methanone;[5-[2-[[(2S)-1-methoxypropan-2-yl]amino]-7-(4-methylcyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-pyridinyl]-morpholin-4-ylmethanone (CID 157417296) is 5-[2-[[(2S)-1-methoxypropan-2-yl]amino]-7-(4-methylcyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-N-propan-2-ylpyridine-2-carboxamide;[5-[2-[[(2S)-1-methoxypropan-2-yl]amino]-7-(4-methylcyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-pyridinyl]-(4-methylpiperazin-1-yl)methanone;[5-[2-[[(2S)-1-methoxypropan-2-yl]amino]-7-(4-methylcyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-pyridinyl]-morpholin-4-ylmethanone.
What is the SMILES notation for 5-[2-[[(2S)-1-methoxypropan-2-yl]amino]-7-(4-methylcyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-N-propan-2-ylpyridine-2-carboxamide;[5-[2-[[(2S)-1-methoxypropan-2-yl]amino]-7-(4-methylcyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-pyridinyl]-(4-methylpiperazin-1-yl)methanone;[5-[2-[[(2S)-1-methoxypropan-2-yl]amino]-7-(4-methylcyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-pyridinyl]-morpholin-4-ylmethanone?
The canonical SMILES for 5-[2-[[(2S)-1-methoxypropan-2-yl]amino]-7-(4-methylcyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-N-propan-2-ylpyridine-2-carboxamide;[5-[2-[[(2S)-1-methoxypropan-2-yl]amino]-7-(4-methylcyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-pyridinyl]-(4-methylpiperazin-1-yl)methanone;[5-[2-[[(2S)-1-methoxypropan-2-yl]amino]-7-(4-methylcyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-pyridinyl]-morpholin-4-ylmethanone is COC[C@H](C)Nc1ncc2c(-c3ccc(C(=O)N4CCN(C)CC4)nc3)cc(C3CCC(C)CC3)n2n1.COC[C@H](C)Nc1ncc2c(-c3ccc(C(=O)N4CCOCC4)nc3)cc(C3CCC(C)CC3)n2n1.COC[C@H](C)Nc1ncc2c(-c3ccc(C(=O)NC(C)C)nc3)cc(C3CCC(C)CC3)n2n1.
What is the InChIKey of 5-[2-[[(2S)-1-methoxypropan-2-yl]amino]-7-(4-methylcyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-N-propan-2-ylpyridine-2-carboxamide;[5-[2-[[(2S)-1-methoxypropan-2-yl]amino]-7-(4-methylcyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-pyridinyl]-(4-methylpiperazin-1-yl)methanone;[5-[2-[[(2S)-1-methoxypropan-2-yl]amino]-7-(4-methylcyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-pyridinyl]-morpholin-4-ylmethanone?
The InChIKey is BOZRNORPPTVFAZ-BIKNIQIHSA-N. The full InChI is InChI=1S/C28H39N7O2.C27H36N6O3.C26H36N6O2/c1-19-5-7-21(8-6-19)25-15-23(26-17-30-28(32-35(25)26)31-20(2)18-37-4)22-9-10-24(29-16-22)27(36)34-13-11-33(3)12-14-34;1-18-4-6-20(7-5-18)24-14-22(25-16-29-27(31-33(24)25)30-19(2)17-35-3)21-8-9-23(28-15-21)26(34)32-10-12-36-13-11-32;1-16(2)29-25(33)22-11-10-20(13-27-22)21-12-23(19-8-6-17(3)7-9-19)32-24(21)14-28-26(31-32)30-18(4)15-34-5/h9-10,15-17,19-21H,5-8,11-14,18H2,1-4H3,(H,31,32);8-9,14-16,18-20H,4-7,10-13,17H2,1-3H3,(H,30,31);10-14,16-19H,6-9,15H2,1-5H3,(H,29,33)(H,30,31)/t19?,20-,21?;18?,19-,20?;17?,18-,19?/m000/s1.
What are the key properties of 5-[2-[[(2S)-1-methoxypropan-2-yl]amino]-7-(4-methylcyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-N-propan-2-ylpyridine-2-carboxamide;[5-[2-[[(2S)-1-methoxypropan-2-yl]amino]-7-(4-methylcyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-pyridinyl]-(4-methylpiperazin-1-yl)methanone;[5-[2-[[(2S)-1-methoxypropan-2-yl]amino]-7-(4-methylcyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-pyridinyl]-morpholin-4-ylmethanone?
5-[2-[[(2S)-1-methoxypropan-2-yl]amino]-7-(4-methylcyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-N-propan-2-ylpyridine-2-carboxamide;[5-[2-[[(2S)-1-methoxypropan-2-yl]amino]-7-(4-methylcyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-pyridinyl]-(4-methylpiperazin-1-yl)methanone;[5-[2-[[(2S)-1-methoxypropan-2-yl]amino]-7-(4-methylcyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-pyridinyl]-morpholin-4-ylmethanone has a molecular weight of 1462.90 g/mol, XLogP of 12.59, 22 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[[(2S)-1-methoxypropan-2-yl]amino]-7-(4-methylcyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-N-propan-2-ylpyridine-2-carboxamide;[5-[2-[[(2S)-1-methoxypropan-2-yl]amino]-7-(4-methylcyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-pyridinyl]-(4-methylpiperazin-1-yl)methanone;[5-[2-[[(2S)-1-methoxypropan-2-yl]amino]-7-(4-methylcyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-pyridinyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 157417296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).