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

C24H33N11O2S — CID 59436459

IUPAC(2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[4-(2-methoxyethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
SMILESCOCCN1CCN(c2nc(Nc3cc(C4CC4)[nH]n3)nc(N3CCC[C@H]3C(=O)Nc3nccs3)n2)CC1
InChIInChI=1S/C24H33N11O2S/c1-37-13-12-33-8-10-34(11-9-33)22-28-21(26-19-15-17(31-32-19)16-4-5-16)29-23(30-22)35-7-2-3-18(35)20(36)27-24-25-6-14-38-24/h6,14-16,18H,2-5,7-13H2,1H3,(H,25,27,36)(H2,26,28,29,30,31,32)/t18-/m0/s1
InChIKeyPKNSKPSLHWDZRZ-SFHVURJKSA-N
MW539.67 g/mol
LogP2.05
Rot. Bonds10

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

(2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[4-(2-methoxyethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide (PubChem CID 59436459) has the molecular formula C24H33N11O2S and a molecular weight of 539.67 g/mol. Its IUPAC name is (2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[4-(2-methoxyethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[4-(2-methoxyethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
PubChem CID59436459
Molecular FormulaC24H33N11O2S
Molecular Weight539.67 g/mol
Exact Mass539.25
IUPAC Name(2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[4-(2-methoxyethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
SMILESCOCCN1CCN(c2nc(Nc3cc(C4CC4)[nH]n3)nc(N3CCC[C@H]3C(=O)Nc3nccs3)n2)CC1
InChIInChI=1S/C24H33N11O2S/c1-37-13-12-33-8-10-34(11-9-33)22-28-21(26-19-15-17(31-32-19)16-4-5-16)29-23(30-22)35-7-2-3-18(35)20(36)27-24-25-6-14-38-24/h6,14-16,18H,2-5,7-13H2,1H3,(H,25,27,36)(H2,26,28,29,30,31,32)/t18-/m0/s1
InChIKeyPKNSKPSLHWDZRZ-SFHVURJKSA-N
XLogP2.05
TPSA140.32 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.67
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze (2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[4-(2-methoxyethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]-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)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[4-(2-methoxyethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[4-(2-methoxyethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide (CID 59436459) is (2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[4-(2-methoxyethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[4-(2-methoxyethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[4-(2-methoxyethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide is COCCN1CCN(c2nc(Nc3cc(C4CC4)[nH]n3)nc(N3CCC[C@H]3C(=O)Nc3nccs3)n2)CC1.
What is the InChIKey of (2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[4-(2-methoxyethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide?
The InChIKey is PKNSKPSLHWDZRZ-SFHVURJKSA-N. The full InChI is InChI=1S/C24H33N11O2S/c1-37-13-12-33-8-10-34(11-9-33)22-28-21(26-19-15-17(31-32-19)16-4-5-16)29-23(30-22)35-7-2-3-18(35)20(36)27-24-25-6-14-38-24/h6,14-16,18H,2-5,7-13H2,1H3,(H,25,27,36)(H2,26,28,29,30,31,32)/t18-/m0/s1.
What are the key properties of (2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[4-(2-methoxyethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide?
(2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[4-(2-methoxyethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide has a molecular weight of 539.67 g/mol, XLogP of 2.05, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[4-(2-methoxyethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 59436459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).