N-[(2S)-6-[(4R)-4-hydroxyazepan-1-yl]-2-(hydroxymethyl)-2-methyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C23H27N5O4 — CID 129297064

IUPACN-[(2S)-6-[(4R)-4-hydroxyazepan-1-yl]-2-(hydroxymethyl)-2-methyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESC[C@@]1(CO)Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCC[C@@H](O)CC3)cc2O1
InChIInChI=1S/C23H27N5O4/c1-23(14-29)12-15-10-18(26-22(31)17-13-25-28-8-3-6-24-21(17)28)19(11-20(15)32-23)27-7-2-4-16(30)5-9-27/h3,6,8,10-11,13,16,29-30H,2,4-5,7,9,12,14H2,1H3,(H,26,31)/t16-,23+/m1/s1
InChIKeyPQMKFEHRVQEATF-MWTRTKDXSA-N
MW437.50 g/mol
LogP2.02
Rot. Bonds4

About N-[(2S)-6-[(4R)-4-hydroxyazepan-1-yl]-2-(hydroxymethyl)-2-methyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[(2S)-6-[(4R)-4-hydroxyazepan-1-yl]-2-(hydroxymethyl)-2-methyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 129297064) has the molecular formula C23H27N5O4 and a molecular weight of 437.50 g/mol. Its IUPAC name is N-[(2S)-6-[(4R)-4-hydroxyazepan-1-yl]-2-(hydroxymethyl)-2-methyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-6-[(4R)-4-hydroxyazepan-1-yl]-2-(hydroxymethyl)-2-methyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID129297064
Molecular FormulaC23H27N5O4
Molecular Weight437.50 g/mol
Exact Mass437.21
IUPAC NameN-[(2S)-6-[(4R)-4-hydroxyazepan-1-yl]-2-(hydroxymethyl)-2-methyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESC[C@@]1(CO)Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCC[C@@H](O)CC3)cc2O1
InChIInChI=1S/C23H27N5O4/c1-23(14-29)12-15-10-18(26-22(31)17-13-25-28-8-3-6-24-21(17)28)19(11-20(15)32-23)27-7-2-4-16(30)5-9-27/h3,6,8,10-11,13,16,29-30H,2,4-5,7,9,12,14H2,1H3,(H,26,31)/t16-,23+/m1/s1
InChIKeyPQMKFEHRVQEATF-MWTRTKDXSA-N
XLogP2.02
TPSA112.22 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

N-[(2R)-2-(hydroxymethyl)-6-[(4R)-4-hydroxy-4-methylazepan-1-yl]-2-methyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(2R)-2-(hydroxymethyl)-6-[(4S)-4-hydroxy-4-methylazepan-1-yl]-2-methyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 159283697
N-[2-(hydroxymethyl)-6-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]-2-methyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 135354418
N-[(2S)-6-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]-2-(hydroxymethyl)-2-methyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 129283946
N-[(2R)-6-[4-(2-amino-2-hydroxyethyl)piperidin-1-yl]-2-(hydroxymethyl)-2-methyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 129297980
N-[(2R)-2-ethyl-2-methyl-6-morpholin-4-yl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 129284178
N-(2-ethyl-2-methyl-6-morpholin-4-yl-3H-1-benzofuran-5-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 129284180
N-[2-(iodomethyl)-2-methyl-6-morpholin-4-yl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 167375705
N-[(2S)-2-(hydroxymethyl)-2-methyl-6-[(1R)-2-oxa-5-azabicyclo[2.2.0]hexan-5-yl]-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 129297330
N-[(2S)-2-(hydroxymethyl)-2-methyl-6-[(4R)-2-oxa-5-azabicyclo[2.2.0]hexan-5-yl]-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 129297327
N-[(2S)-2-(2-hydroxy-2-methylpropyl)-2-methyl-6-morpholin-4-yl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 129284777
N-[2-(hydroxymethyl)-6-(4-methylazepan-1-yl)-2,3-dihydro-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 145338713
N-[6-(4-acetyl-1,4-diazepan-1-yl)-2,2-dimethyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 129298193

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-6-[(4R)-4-hydroxyazepan-1-yl]-2-(hydroxymethyl)-2-methyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[(2S)-6-[(4R)-4-hydroxyazepan-1-yl]-2-(hydroxymethyl)-2-methyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 129297064) is N-[(2S)-6-[(4R)-4-hydroxyazepan-1-yl]-2-(hydroxymethyl)-2-methyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[(2S)-6-[(4R)-4-hydroxyazepan-1-yl]-2-(hydroxymethyl)-2-methyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[(2S)-6-[(4R)-4-hydroxyazepan-1-yl]-2-(hydroxymethyl)-2-methyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is C[C@@]1(CO)Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCC[C@@H](O)CC3)cc2O1.
What is the InChIKey of N-[(2S)-6-[(4R)-4-hydroxyazepan-1-yl]-2-(hydroxymethyl)-2-methyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is PQMKFEHRVQEATF-MWTRTKDXSA-N. The full InChI is InChI=1S/C23H27N5O4/c1-23(14-29)12-15-10-18(26-22(31)17-13-25-28-8-3-6-24-21(17)28)19(11-20(15)32-23)27-7-2-4-16(30)5-9-27/h3,6,8,10-11,13,16,29-30H,2,4-5,7,9,12,14H2,1H3,(H,26,31)/t16-,23+/m1/s1.
What are the key properties of N-[(2S)-6-[(4R)-4-hydroxyazepan-1-yl]-2-(hydroxymethyl)-2-methyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[(2S)-6-[(4R)-4-hydroxyazepan-1-yl]-2-(hydroxymethyl)-2-methyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 437.50 g/mol, XLogP of 2.02, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-6-[(4R)-4-hydroxyazepan-1-yl]-2-(hydroxymethyl)-2-methyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 129297064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).