N-[(3R)-1-[7-amino-3-[5-chloro-6-(2-hydroxypropan-2-yl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]pentan-3-yl]-N-propyl-1H-1,2,4-triazole-5-carboxamide

C26H34ClN9O4S — CID 71135016

IUPACN-[(3R)-1-[7-amino-3-[5-chloro-6-(2-hydroxypropan-2-yl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]pentan-3-yl]-N-propyl-1H-1,2,4-triazole-5-carboxamide
SMILESCCCN(C(=O)c1ncn[nH]1)[C@H](CC)CCc1nc2c(-c3cnc(C(C)(C)O)c(Cl)c3)cnn2c(N)c1S(C)(=O)=O
InChIInChI=1S/C26H34ClN9O4S/c1-6-10-35(25(37)23-30-14-31-34-23)16(7-2)8-9-19-20(41(5,39)40)22(28)36-24(33-19)17(13-32-36)15-11-18(27)21(29-12-15)26(3,4)38/h11-14,16,38H,6-10,28H2,1-5H3,(H,30,31,34)/t16-/m1/s1
InChIKeyAJMORKZHMGMORQ-MRXNPFEDSA-N
MW604.14 g/mol
LogP3.04
Rot. Bonds11

About N-[(3R)-1-[7-amino-3-[5-chloro-6-(2-hydroxypropan-2-yl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]pentan-3-yl]-N-propyl-1H-1,2,4-triazole-5-carboxamide

N-[(3R)-1-[7-amino-3-[5-chloro-6-(2-hydroxypropan-2-yl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]pentan-3-yl]-N-propyl-1H-1,2,4-triazole-5-carboxamide (PubChem CID 71135016) has the molecular formula C26H34ClN9O4S and a molecular weight of 604.14 g/mol. Its IUPAC name is N-[(3R)-1-[7-amino-3-[5-chloro-6-(2-hydroxypropan-2-yl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]pentan-3-yl]-N-propyl-1H-1,2,4-triazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3R)-1-[7-amino-3-[5-chloro-6-(2-hydroxypropan-2-yl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]pentan-3-yl]-N-propyl-1H-1,2,4-triazole-5-carboxamide
PubChem CID71135016
Molecular FormulaC26H34ClN9O4S
Molecular Weight604.14 g/mol
Exact Mass603.21
IUPAC NameN-[(3R)-1-[7-amino-3-[5-chloro-6-(2-hydroxypropan-2-yl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]pentan-3-yl]-N-propyl-1H-1,2,4-triazole-5-carboxamide
SMILESCCCN(C(=O)c1ncn[nH]1)[C@H](CC)CCc1nc2c(-c3cnc(C(C)(C)O)c(Cl)c3)cnn2c(N)c1S(C)(=O)=O
InChIInChI=1S/C26H34ClN9O4S/c1-6-10-35(25(37)23-30-14-31-34-23)16(7-2)8-9-19-20(41(5,39)40)22(28)36-24(33-19)17(13-32-36)15-11-18(27)21(29-12-15)26(3,4)38/h11-14,16,38H,6-10,28H2,1-5H3,(H,30,31,34)/t16-/m1/s1
InChIKeyAJMORKZHMGMORQ-MRXNPFEDSA-N
XLogP3.04
TPSA185.35 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.14
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-[7-amino-3-[5-chloro-6-(2-hydroxypropan-2-yl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]pentan-3-yl]-N-propyl-1H-1,2,4-triazole-5-carboxamide?
The IUPAC name of N-[(3R)-1-[7-amino-3-[5-chloro-6-(2-hydroxypropan-2-yl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]pentan-3-yl]-N-propyl-1H-1,2,4-triazole-5-carboxamide (CID 71135016) is N-[(3R)-1-[7-amino-3-[5-chloro-6-(2-hydroxypropan-2-yl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]pentan-3-yl]-N-propyl-1H-1,2,4-triazole-5-carboxamide.
What is the SMILES notation for N-[(3R)-1-[7-amino-3-[5-chloro-6-(2-hydroxypropan-2-yl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]pentan-3-yl]-N-propyl-1H-1,2,4-triazole-5-carboxamide?
The canonical SMILES for N-[(3R)-1-[7-amino-3-[5-chloro-6-(2-hydroxypropan-2-yl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]pentan-3-yl]-N-propyl-1H-1,2,4-triazole-5-carboxamide is CCCN(C(=O)c1ncn[nH]1)[C@H](CC)CCc1nc2c(-c3cnc(C(C)(C)O)c(Cl)c3)cnn2c(N)c1S(C)(=O)=O.
What is the InChIKey of N-[(3R)-1-[7-amino-3-[5-chloro-6-(2-hydroxypropan-2-yl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]pentan-3-yl]-N-propyl-1H-1,2,4-triazole-5-carboxamide?
The InChIKey is AJMORKZHMGMORQ-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H34ClN9O4S/c1-6-10-35(25(37)23-30-14-31-34-23)16(7-2)8-9-19-20(41(5,39)40)22(28)36-24(33-19)17(13-32-36)15-11-18(27)21(29-12-15)26(3,4)38/h11-14,16,38H,6-10,28H2,1-5H3,(H,30,31,34)/t16-/m1/s1.
What are the key properties of N-[(3R)-1-[7-amino-3-[5-chloro-6-(2-hydroxypropan-2-yl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]pentan-3-yl]-N-propyl-1H-1,2,4-triazole-5-carboxamide?
N-[(3R)-1-[7-amino-3-[5-chloro-6-(2-hydroxypropan-2-yl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]pentan-3-yl]-N-propyl-1H-1,2,4-triazole-5-carboxamide has a molecular weight of 604.14 g/mol, XLogP of 3.04, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-[7-amino-3-[5-chloro-6-(2-hydroxypropan-2-yl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]pentan-3-yl]-N-propyl-1H-1,2,4-triazole-5-carboxamide is sourced from PubChem (CID 71135016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).