(2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-1,3,5-triazin-2-yl]-4-hydroxy-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide

C23H29N11O2S — CID 59436313

IUPAC(2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-1,3,5-triazin-2-yl]-4-hydroxy-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
SMILESCN1CC2CC1CN2c1nc(Nc2cc(C3CC3)[nH]n2)nc(N2C[C@@H](O)C[C@H]2C(=O)Nc2nccs2)n1
InChIInChI=1S/C23H29N11O2S/c1-32-9-14-6-13(32)10-33(14)21-27-20(25-18-8-16(30-31-18)12-2-3-12)28-22(29-21)34-11-15(35)7-17(34)19(36)26-23-24-4-5-37-23/h4-5,8,12-15,17,35H,2-3,6-7,9-11H2,1H3,(H,24,26,36)(H2,25,27,28,29,30,31)/t13?,14?,15-,17-/m0/s1
InChIKeyKVUFMOMZGRIXLO-NDTCATRNSA-N
MW523.63 g/mol
LogP1.14
Rot. Bonds7

About (2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-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-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-1,3,5-triazin-2-yl]-4-hydroxy-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide (PubChem CID 59436313) has the molecular formula C23H29N11O2S and a molecular weight of 523.63 g/mol. Its IUPAC name is (2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-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-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-1,3,5-triazin-2-yl]-4-hydroxy-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
PubChem CID59436313
Molecular FormulaC23H29N11O2S
Molecular Weight523.63 g/mol
Exact Mass523.22
IUPAC Name(2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-1,3,5-triazin-2-yl]-4-hydroxy-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
SMILESCN1CC2CC1CN2c1nc(Nc2cc(C3CC3)[nH]n2)nc(N2C[C@@H](O)C[C@H]2C(=O)Nc2nccs2)n1
InChIInChI=1S/C23H29N11O2S/c1-32-9-14-6-13(32)10-33(14)21-27-20(25-18-8-16(30-31-18)12-2-3-12)28-22(29-21)34-11-15(35)7-17(34)19(36)26-23-24-4-5-37-23/h4-5,8,12-15,17,35H,2-3,6-7,9-11H2,1H3,(H,24,26,36)(H2,25,27,28,29,30,31)/t13?,14?,15-,17-/m0/s1
InChIKeyKVUFMOMZGRIXLO-NDTCATRNSA-N
XLogP1.14
TPSA151.32 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.63
LogP ≤ 51.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze (2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-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-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-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-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-1,3,5-triazin-2-yl]-4-hydroxy-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide (CID 59436313) is (2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-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-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-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-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-1,3,5-triazin-2-yl]-4-hydroxy-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide is CN1CC2CC1CN2c1nc(Nc2cc(C3CC3)[nH]n2)nc(N2C[C@@H](O)C[C@H]2C(=O)Nc2nccs2)n1.
What is the InChIKey of (2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-1,3,5-triazin-2-yl]-4-hydroxy-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide?
The InChIKey is KVUFMOMZGRIXLO-NDTCATRNSA-N. The full InChI is InChI=1S/C23H29N11O2S/c1-32-9-14-6-13(32)10-33(14)21-27-20(25-18-8-16(30-31-18)12-2-3-12)28-22(29-21)34-11-15(35)7-17(34)19(36)26-23-24-4-5-37-23/h4-5,8,12-15,17,35H,2-3,6-7,9-11H2,1H3,(H,24,26,36)(H2,25,27,28,29,30,31)/t13?,14?,15-,17-/m0/s1.
What are the key properties of (2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-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-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-1,3,5-triazin-2-yl]-4-hydroxy-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide has a molecular weight of 523.63 g/mol, XLogP of 1.14, 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-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-1,3,5-triazin-2-yl]-4-hydroxy-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 59436313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).