3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(2-ethyl-7-pyrazol-1-ylindazol-5-yl)amino]-1,2,4-triazine-6-carboxamide

C22H27N11O — CID 90308762

IUPAC3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(2-ethyl-7-pyrazol-1-ylindazol-5-yl)amino]-1,2,4-triazine-6-carboxamide
SMILESCCn1cc2cc(Nc3nc(N[C@@H]4CCCC[C@@H]4N)nnc3C(N)=O)cc(-n3cccn3)c2n1
InChIInChI=1S/C22H27N11O/c1-2-32-12-13-10-14(11-17(18(13)31-32)33-9-5-8-25-33)26-21-19(20(24)34)29-30-22(28-21)27-16-7-4-3-6-15(16)23/h5,8-12,15-16H,2-4,6-7,23H2,1H3,(H2,24,34)(H2,26,27,28,30)/t15-,16+/m0/s1
InChIKeyQCWNUYMBKSPVRQ-JKSUJKDBSA-N
MW461.53 g/mol
LogP1.95
Rot. Bonds7

About 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(2-ethyl-7-pyrazol-1-ylindazol-5-yl)amino]-1,2,4-triazine-6-carboxamide

3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(2-ethyl-7-pyrazol-1-ylindazol-5-yl)amino]-1,2,4-triazine-6-carboxamide (PubChem CID 90308762) has the molecular formula C22H27N11O and a molecular weight of 461.53 g/mol. Its IUPAC name is 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(2-ethyl-7-pyrazol-1-ylindazol-5-yl)amino]-1,2,4-triazine-6-carboxamide.

Molecular Properties

Compound Name3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(2-ethyl-7-pyrazol-1-ylindazol-5-yl)amino]-1,2,4-triazine-6-carboxamide
PubChem CID90308762
Molecular FormulaC22H27N11O
Molecular Weight461.53 g/mol
Exact Mass461.24
IUPAC Name3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(2-ethyl-7-pyrazol-1-ylindazol-5-yl)amino]-1,2,4-triazine-6-carboxamide
SMILESCCn1cc2cc(Nc3nc(N[C@@H]4CCCC[C@@H]4N)nnc3C(N)=O)cc(-n3cccn3)c2n1
InChIInChI=1S/C22H27N11O/c1-2-32-12-13-10-14(11-17(18(13)31-32)33-9-5-8-25-33)26-21-19(20(24)34)29-30-22(28-21)27-16-7-4-3-6-15(16)23/h5,8-12,15-16H,2-4,6-7,23H2,1H3,(H2,24,34)(H2,26,27,28,30)/t15-,16+/m0/s1
InChIKeyQCWNUYMBKSPVRQ-JKSUJKDBSA-N
XLogP1.95
TPSA167.48 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.53
LogP ≤ 51.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(2-ethyl-7-pyrazol-1-ylindazol-5-yl)amino]-1,2,4-triazine-6-carboxamide?
The IUPAC name of 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(2-ethyl-7-pyrazol-1-ylindazol-5-yl)amino]-1,2,4-triazine-6-carboxamide (CID 90308762) is 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(2-ethyl-7-pyrazol-1-ylindazol-5-yl)amino]-1,2,4-triazine-6-carboxamide.
What is the SMILES notation for 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(2-ethyl-7-pyrazol-1-ylindazol-5-yl)amino]-1,2,4-triazine-6-carboxamide?
The canonical SMILES for 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(2-ethyl-7-pyrazol-1-ylindazol-5-yl)amino]-1,2,4-triazine-6-carboxamide is CCn1cc2cc(Nc3nc(N[C@@H]4CCCC[C@@H]4N)nnc3C(N)=O)cc(-n3cccn3)c2n1.
What is the InChIKey of 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(2-ethyl-7-pyrazol-1-ylindazol-5-yl)amino]-1,2,4-triazine-6-carboxamide?
The InChIKey is QCWNUYMBKSPVRQ-JKSUJKDBSA-N. The full InChI is InChI=1S/C22H27N11O/c1-2-32-12-13-10-14(11-17(18(13)31-32)33-9-5-8-25-33)26-21-19(20(24)34)29-30-22(28-21)27-16-7-4-3-6-15(16)23/h5,8-12,15-16H,2-4,6-7,23H2,1H3,(H2,24,34)(H2,26,27,28,30)/t15-,16+/m0/s1.
What are the key properties of 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(2-ethyl-7-pyrazol-1-ylindazol-5-yl)amino]-1,2,4-triazine-6-carboxamide?
3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(2-ethyl-7-pyrazol-1-ylindazol-5-yl)amino]-1,2,4-triazine-6-carboxamide has a molecular weight of 461.53 g/mol, XLogP of 1.95, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R,2S)-2-aminocyclohexyl]amino]-5-[(2-ethyl-7-pyrazol-1-ylindazol-5-yl)amino]-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 90308762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).