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

C23H26ClN5O4 — CID 129284584

IUPAC6-chloro-N-[(2R)-2-(hydroxymethyl)-6-[4-(hydroxymethyl)piperidin-1-yl]-2-methyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESC[C@]1(CO)Cc2cc(NC(=O)c3cnn4cc(Cl)cnc34)c(N3CCC(CO)CC3)cc2O1
InChIInChI=1S/C23H26ClN5O4/c1-23(13-31)8-15-6-18(19(7-20(15)33-23)28-4-2-14(12-30)3-5-28)27-22(32)17-10-26-29-11-16(24)9-25-21(17)29/h6-7,9-11,14,30-31H,2-5,8,12-13H2,1H3,(H,27,32)/t23-/m1/s1
InChIKeyZBMUWVXLASVWES-HSZRJFAPSA-N
MW471.95 g/mol
LogP2.53
Rot. Bonds5

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

6-chloro-N-[(2R)-2-(hydroxymethyl)-6-[4-(hydroxymethyl)piperidin-1-yl]-2-methyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 129284584) has the molecular formula C23H26ClN5O4 and a molecular weight of 471.95 g/mol. Its IUPAC name is 6-chloro-N-[(2R)-2-(hydroxymethyl)-6-[4-(hydroxymethyl)piperidin-1-yl]-2-methyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[(2R)-2-(hydroxymethyl)-6-[4-(hydroxymethyl)piperidin-1-yl]-2-methyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID129284584
Molecular FormulaC23H26ClN5O4
Molecular Weight471.95 g/mol
Exact Mass471.17
IUPAC Name6-chloro-N-[(2R)-2-(hydroxymethyl)-6-[4-(hydroxymethyl)piperidin-1-yl]-2-methyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESC[C@]1(CO)Cc2cc(NC(=O)c3cnn4cc(Cl)cnc34)c(N3CCC(CO)CC3)cc2O1
InChIInChI=1S/C23H26ClN5O4/c1-23(13-31)8-15-6-18(19(7-20(15)33-23)28-4-2-14(12-30)3-5-28)27-22(32)17-10-26-29-11-16(24)9-25-21(17)29/h6-7,9-11,14,30-31H,2-5,8,12-13H2,1H3,(H,27,32)/t23-/m1/s1
InChIKeyZBMUWVXLASVWES-HSZRJFAPSA-N
XLogP2.53
TPSA112.22 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.95
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(2R)-2-(hydroxymethyl)-6-[4-(hydroxymethyl)piperidin-1-yl]-2-methyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 6-chloro-N-[(2R)-2-(hydroxymethyl)-6-[4-(hydroxymethyl)piperidin-1-yl]-2-methyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 129284584) is 6-chloro-N-[(2R)-2-(hydroxymethyl)-6-[4-(hydroxymethyl)piperidin-1-yl]-2-methyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 6-chloro-N-[(2R)-2-(hydroxymethyl)-6-[4-(hydroxymethyl)piperidin-1-yl]-2-methyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 6-chloro-N-[(2R)-2-(hydroxymethyl)-6-[4-(hydroxymethyl)piperidin-1-yl]-2-methyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is C[C@]1(CO)Cc2cc(NC(=O)c3cnn4cc(Cl)cnc34)c(N3CCC(CO)CC3)cc2O1.
What is the InChIKey of 6-chloro-N-[(2R)-2-(hydroxymethyl)-6-[4-(hydroxymethyl)piperidin-1-yl]-2-methyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is ZBMUWVXLASVWES-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H26ClN5O4/c1-23(13-31)8-15-6-18(19(7-20(15)33-23)28-4-2-14(12-30)3-5-28)27-22(32)17-10-26-29-11-16(24)9-25-21(17)29/h6-7,9-11,14,30-31H,2-5,8,12-13H2,1H3,(H,27,32)/t23-/m1/s1.
What are the key properties of 6-chloro-N-[(2R)-2-(hydroxymethyl)-6-[4-(hydroxymethyl)piperidin-1-yl]-2-methyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
6-chloro-N-[(2R)-2-(hydroxymethyl)-6-[4-(hydroxymethyl)piperidin-1-yl]-2-methyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 471.95 g/mol, XLogP of 2.53, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[(2R)-2-(hydroxymethyl)-6-[4-(hydroxymethyl)piperidin-1-yl]-2-methyl-3H-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 129284584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).