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

C22H24ClN5O3 — CID 145338409

IUPAC6-chloro-N-[6-[4-(hydroxymethyl)piperidin-1-yl]-2-methyl-2,3-dihydro-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCC1Cc2cc(NC(=O)c3cnn4cc(Cl)cnc34)c(N3CCC(CO)CC3)cc2O1
InChIInChI=1S/C22H24ClN5O3/c1-13-6-15-7-18(19(8-20(15)31-13)27-4-2-14(12-29)3-5-27)26-22(30)17-10-25-28-11-16(23)9-24-21(17)28/h7-11,13-14,29H,2-6,12H2,1H3,(H,26,30)
InChIKeyPDRIAJLBEBBMCP-UHFFFAOYSA-N
MW441.92 g/mol
LogP3.17
Rot. Bonds4

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

6-chloro-N-[6-[4-(hydroxymethyl)piperidin-1-yl]-2-methyl-2,3-dihydro-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 145338409) has the molecular formula C22H24ClN5O3 and a molecular weight of 441.92 g/mol. Its IUPAC name is 6-chloro-N-[6-[4-(hydroxymethyl)piperidin-1-yl]-2-methyl-2,3-dihydro-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[6-[4-(hydroxymethyl)piperidin-1-yl]-2-methyl-2,3-dihydro-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID145338409
Molecular FormulaC22H24ClN5O3
Molecular Weight441.92 g/mol
Exact Mass441.16
IUPAC Name6-chloro-N-[6-[4-(hydroxymethyl)piperidin-1-yl]-2-methyl-2,3-dihydro-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCC1Cc2cc(NC(=O)c3cnn4cc(Cl)cnc34)c(N3CCC(CO)CC3)cc2O1
InChIInChI=1S/C22H24ClN5O3/c1-13-6-15-7-18(19(8-20(15)31-13)27-4-2-14(12-29)3-5-27)26-22(30)17-10-25-28-11-16(23)9-24-21(17)28/h7-11,13-14,29H,2-6,12H2,1H3,(H,26,30)
InChIKeyPDRIAJLBEBBMCP-UHFFFAOYSA-N
XLogP3.17
TPSA91.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.92
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[6-[4-(hydroxymethyl)piperidin-1-yl]-2-methyl-2,3-dihydro-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of 6-chloro-N-[6-[4-(hydroxymethyl)piperidin-1-yl]-2-methyl-2,3-dihydro-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 145338409) is 6-chloro-N-[6-[4-(hydroxymethyl)piperidin-1-yl]-2-methyl-2,3-dihydro-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 6-chloro-N-[6-[4-(hydroxymethyl)piperidin-1-yl]-2-methyl-2,3-dihydro-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for 6-chloro-N-[6-[4-(hydroxymethyl)piperidin-1-yl]-2-methyl-2,3-dihydro-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is CC1Cc2cc(NC(=O)c3cnn4cc(Cl)cnc34)c(N3CCC(CO)CC3)cc2O1.
What is the InChIKey of 6-chloro-N-[6-[4-(hydroxymethyl)piperidin-1-yl]-2-methyl-2,3-dihydro-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is PDRIAJLBEBBMCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN5O3/c1-13-6-15-7-18(19(8-20(15)31-13)27-4-2-14(12-29)3-5-27)26-22(30)17-10-25-28-11-16(23)9-24-21(17)28/h7-11,13-14,29H,2-6,12H2,1H3,(H,26,30).
What are the key properties of 6-chloro-N-[6-[4-(hydroxymethyl)piperidin-1-yl]-2-methyl-2,3-dihydro-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
6-chloro-N-[6-[4-(hydroxymethyl)piperidin-1-yl]-2-methyl-2,3-dihydro-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 441.92 g/mol, XLogP of 3.17, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[6-[4-(hydroxymethyl)piperidin-1-yl]-2-methyl-2,3-dihydro-1-benzofuran-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 145338409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).