(2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-4-hydroxy-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide

C22H29N11O2S — CID 59436333

IUPAC(2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-4-hydroxy-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
SMILESCN1CCN(c2nc(Nc3cc(C4CC4)[nH]n3)nc(N3C[C@@H](O)C[C@H]3C(=O)Nc3nccs3)n2)CC1
InChIInChI=1S/C22H29N11O2S/c1-31-5-7-32(8-6-31)20-26-19(24-17-11-15(29-30-17)13-2-3-13)27-21(28-20)33-12-14(34)10-16(33)18(35)25-22-23-4-9-36-22/h4,9,11,13-14,16,34H,2-3,5-8,10,12H2,1H3,(H,23,25,35)(H2,24,26,27,28,29,30)/t14-,16-/m0/s1
InChIKeyGWXWGMGJIPYSHC-HOCLYGCPSA-N
MW511.62 g/mol
LogP1.00
Rot. Bonds7

About (2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-4-hydroxy-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide

(2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-4-hydroxy-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide (PubChem CID 59436333) has the molecular formula C22H29N11O2S and a molecular weight of 511.62 g/mol. Its IUPAC name is (2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-4-hydroxy-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-4-hydroxy-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
PubChem CID59436333
Molecular FormulaC22H29N11O2S
Molecular Weight511.62 g/mol
Exact Mass511.22
IUPAC Name(2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-4-hydroxy-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
SMILESCN1CCN(c2nc(Nc3cc(C4CC4)[nH]n3)nc(N3C[C@@H](O)C[C@H]3C(=O)Nc3nccs3)n2)CC1
InChIInChI=1S/C22H29N11O2S/c1-31-5-7-32(8-6-31)20-26-19(24-17-11-15(29-30-17)13-2-3-13)27-21(28-20)33-12-14(34)10-16(33)18(35)25-22-23-4-9-36-22/h4,9,11,13-14,16,34H,2-3,5-8,10,12H2,1H3,(H,23,25,35)(H2,24,26,27,28,29,30)/t14-,16-/m0/s1
InChIKeyGWXWGMGJIPYSHC-HOCLYGCPSA-N
XLogP1.00
TPSA151.32 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.62
LogP ≤ 51.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze (2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-4-hydroxy-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-4-hydroxy-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-4-hydroxy-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide (CID 59436333) is (2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-4-hydroxy-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-4-hydroxy-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-4-hydroxy-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide is CN1CCN(c2nc(Nc3cc(C4CC4)[nH]n3)nc(N3C[C@@H](O)C[C@H]3C(=O)Nc3nccs3)n2)CC1.
What is the InChIKey of (2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-4-hydroxy-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide?
The InChIKey is GWXWGMGJIPYSHC-HOCLYGCPSA-N. The full InChI is InChI=1S/C22H29N11O2S/c1-31-5-7-32(8-6-31)20-26-19(24-17-11-15(29-30-17)13-2-3-13)27-21(28-20)33-12-14(34)10-16(33)18(35)25-22-23-4-9-36-22/h4,9,11,13-14,16,34H,2-3,5-8,10,12H2,1H3,(H,23,25,35)(H2,24,26,27,28,29,30)/t14-,16-/m0/s1.
What are the key properties of (2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-4-hydroxy-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide?
(2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-4-hydroxy-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide has a molecular weight of 511.62 g/mol, XLogP of 1.00, 7 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]-4-hydroxy-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 59436333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).