2-[4-[(5R)-4-amino-2-(1-butyl-6-chloroindazol-3-yl)-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]triazol-1-yl]acetic acid

C22H22ClN9O3 — CID 129243024

IUPAC2-[4-[(5R)-4-amino-2-(1-butyl-6-chloroindazol-3-yl)-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]triazol-1-yl]acetic acid
SMILESCCCCn1nc(-c2nc(N)c3c(n2)NC(=O)[C@@]3(C)c2cn(CC(=O)O)nn2)c2ccc(Cl)cc21
InChIInChI=1S/C22H22ClN9O3/c1-3-4-7-32-13-8-11(23)5-6-12(13)17(29-32)20-25-18(24)16-19(26-20)27-21(35)22(16,2)14-9-31(30-28-14)10-15(33)34/h5-6,8-9H,3-4,7,10H2,1-2H3,(H,33,34)(H3,24,25,26,27,35)/t22-/m0/s1
InChIKeyQPYRNRNNEIFFLN-QFIPXVFZSA-N
MW495.93 g/mol
LogP2.46
Rot. Bonds7

About 2-[4-[(5R)-4-amino-2-(1-butyl-6-chloroindazol-3-yl)-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]triazol-1-yl]acetic acid

2-[4-[(5R)-4-amino-2-(1-butyl-6-chloroindazol-3-yl)-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]triazol-1-yl]acetic acid (PubChem CID 129243024) has the molecular formula C22H22ClN9O3 and a molecular weight of 495.93 g/mol. Its IUPAC name is 2-[4-[(5R)-4-amino-2-(1-butyl-6-chloroindazol-3-yl)-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(5R)-4-amino-2-(1-butyl-6-chloroindazol-3-yl)-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]triazol-1-yl]acetic acid
PubChem CID129243024
Molecular FormulaC22H22ClN9O3
Molecular Weight495.93 g/mol
Exact Mass495.15
IUPAC Name2-[4-[(5R)-4-amino-2-(1-butyl-6-chloroindazol-3-yl)-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]triazol-1-yl]acetic acid
SMILESCCCCn1nc(-c2nc(N)c3c(n2)NC(=O)[C@@]3(C)c2cn(CC(=O)O)nn2)c2ccc(Cl)cc21
InChIInChI=1S/C22H22ClN9O3/c1-3-4-7-32-13-8-11(23)5-6-12(13)17(29-32)20-25-18(24)16-19(26-20)27-21(35)22(16,2)14-9-31(30-28-14)10-15(33)34/h5-6,8-9H,3-4,7,10H2,1-2H3,(H,33,34)(H3,24,25,26,27,35)/t22-/m0/s1
InChIKeyQPYRNRNNEIFFLN-QFIPXVFZSA-N
XLogP2.46
TPSA166.73 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.93
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5R)-4-amino-2-(1-butyl-6-chloroindazol-3-yl)-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]triazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[(5R)-4-amino-2-(1-butyl-6-chloroindazol-3-yl)-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]triazol-1-yl]acetic acid (CID 129243024) is 2-[4-[(5R)-4-amino-2-(1-butyl-6-chloroindazol-3-yl)-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[(5R)-4-amino-2-(1-butyl-6-chloroindazol-3-yl)-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]triazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[(5R)-4-amino-2-(1-butyl-6-chloroindazol-3-yl)-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]triazol-1-yl]acetic acid is CCCCn1nc(-c2nc(N)c3c(n2)NC(=O)[C@@]3(C)c2cn(CC(=O)O)nn2)c2ccc(Cl)cc21.
What is the InChIKey of 2-[4-[(5R)-4-amino-2-(1-butyl-6-chloroindazol-3-yl)-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]triazol-1-yl]acetic acid?
The InChIKey is QPYRNRNNEIFFLN-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H22ClN9O3/c1-3-4-7-32-13-8-11(23)5-6-12(13)17(29-32)20-25-18(24)16-19(26-20)27-21(35)22(16,2)14-9-31(30-28-14)10-15(33)34/h5-6,8-9H,3-4,7,10H2,1-2H3,(H,33,34)(H3,24,25,26,27,35)/t22-/m0/s1.
What are the key properties of 2-[4-[(5R)-4-amino-2-(1-butyl-6-chloroindazol-3-yl)-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]triazol-1-yl]acetic acid?
2-[4-[(5R)-4-amino-2-(1-butyl-6-chloroindazol-3-yl)-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]triazol-1-yl]acetic acid has a molecular weight of 495.93 g/mol, XLogP of 2.46, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5R)-4-amino-2-(1-butyl-6-chloroindazol-3-yl)-5-methyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl]triazol-1-yl]acetic acid is sourced from PubChem (CID 129243024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).