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

C26H30N12O2S — CID 59436331

IUPAC(2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-pyridin-4-ylpiperazin-1-yl)-1,3,5-triazin-2-yl]-4-hydroxy-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
SMILESO=C(Nc1nccs1)[C@@H]1C[C@H](O)CN1c1nc(Nc2cc(C3CC3)[nH]n2)nc(N2CCN(c3ccncc3)CC2)n1
InChIInChI=1S/C26H30N12O2S/c39-18-13-20(22(40)30-26-28-7-12-41-26)38(15-18)25-32-23(29-21-14-19(34-35-21)16-1-2-16)31-24(33-25)37-10-8-36(9-11-37)17-3-5-27-6-4-17/h3-7,12,14,16,18,20,39H,1-2,8-11,13,15H2,(H,28,30,40)(H2,29,31,32,33,34,35)/t18-,20-/m0/s1
InChIKeyZCOJQNNVAVTYRN-ICSRJNTNSA-N
MW574.68 g/mol
LogP1.97
Rot. Bonds8

About (2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-pyridin-4-ylpiperazin-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-pyridin-4-ylpiperazin-1-yl)-1,3,5-triazin-2-yl]-4-hydroxy-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide (PubChem CID 59436331) has the molecular formula C26H30N12O2S and a molecular weight of 574.68 g/mol. Its IUPAC name is (2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-pyridin-4-ylpiperazin-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-pyridin-4-ylpiperazin-1-yl)-1,3,5-triazin-2-yl]-4-hydroxy-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
PubChem CID59436331
Molecular FormulaC26H30N12O2S
Molecular Weight574.68 g/mol
Exact Mass574.23
IUPAC Name(2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-pyridin-4-ylpiperazin-1-yl)-1,3,5-triazin-2-yl]-4-hydroxy-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
SMILESO=C(Nc1nccs1)[C@@H]1C[C@H](O)CN1c1nc(Nc2cc(C3CC3)[nH]n2)nc(N2CCN(c3ccncc3)CC2)n1
InChIInChI=1S/C26H30N12O2S/c39-18-13-20(22(40)30-26-28-7-12-41-26)38(15-18)25-32-23(29-21-14-19(34-35-21)16-1-2-16)31-24(33-25)37-10-8-36(9-11-37)17-3-5-27-6-4-17/h3-7,12,14,16,18,20,39H,1-2,8-11,13,15H2,(H,28,30,40)(H2,29,31,32,33,34,35)/t18-,20-/m0/s1
InChIKeyZCOJQNNVAVTYRN-ICSRJNTNSA-N
XLogP1.97
TPSA164.21 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.68
LogP ≤ 51.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze (2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-pyridin-4-ylpiperazin-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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Related Compounds

(2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 24785809
(2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-hydroxy-N-pyridin-3-ylpyrrolidine-2-carboxamide
CID 24785026
(2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-hydroxy-N-pyrazin-2-ylpyrrolidine-2-carboxamide
CID 24784543
(2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-hydroxy-N-(1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxamide
CID 57680525
(2S,4R)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-hydroxy-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 57680692
(2S,4R)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-fluoro-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 23649244
(2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4,4-difluoropiperidin-1-yl)-1,3,5-triazin-2-yl]-4-hydroxy-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 59436372
(2S,4S)-1-[4-chloro-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-1,3,5-triazin-2-yl]-N-(5-fluoro-1,3-thiazol-2-yl)-4-hydroxypyrrolidine-2-carboxamide
CID 59436395
(2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)-1,3,5-triazin-2-yl]-4-hydroxy-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 59436396
(2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-N-(5-fluoro-1,3-thiazol-2-yl)-4-hydroxypyrrolidine-2-carboxamide
CID 59436401
(2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-4-(2,2-difluoroethoxy)-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 59436433
(2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-hydroxy-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
CID 24784787

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-pyridin-4-ylpiperazin-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-pyridin-4-ylpiperazin-1-yl)-1,3,5-triazin-2-yl]-4-hydroxy-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide (CID 59436331) is (2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-pyridin-4-ylpiperazin-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-pyridin-4-ylpiperazin-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-pyridin-4-ylpiperazin-1-yl)-1,3,5-triazin-2-yl]-4-hydroxy-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide is O=C(Nc1nccs1)[C@@H]1C[C@H](O)CN1c1nc(Nc2cc(C3CC3)[nH]n2)nc(N2CCN(c3ccncc3)CC2)n1.
What is the InChIKey of (2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-pyridin-4-ylpiperazin-1-yl)-1,3,5-triazin-2-yl]-4-hydroxy-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide?
The InChIKey is ZCOJQNNVAVTYRN-ICSRJNTNSA-N. The full InChI is InChI=1S/C26H30N12O2S/c39-18-13-20(22(40)30-26-28-7-12-41-26)38(15-18)25-32-23(29-21-14-19(34-35-21)16-1-2-16)31-24(33-25)37-10-8-36(9-11-37)17-3-5-27-6-4-17/h3-7,12,14,16,18,20,39H,1-2,8-11,13,15H2,(H,28,30,40)(H2,29,31,32,33,34,35)/t18-,20-/m0/s1.
What are the key properties of (2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(4-pyridin-4-ylpiperazin-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-pyridin-4-ylpiperazin-1-yl)-1,3,5-triazin-2-yl]-4-hydroxy-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide has a molecular weight of 574.68 g/mol, XLogP of 1.97, 8 rotatable bonds, 4 hydrogen bond donors, and 13 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-pyridin-4-ylpiperazin-1-yl)-1,3,5-triazin-2-yl]-4-hydroxy-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 59436331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).