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

C25H30N8O3 — CID 138376590

IUPACN-[6-[4-(hydroxymethyl)piperidin-1-yl]-3-methyl-2-morpholin-4-ylbenzimidazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCn1c(N2CCOCC2)nc2cc(N3CCC(CO)CC3)c(NC(=O)c3cnn4cccnc34)cc21
InChIInChI=1S/C25H30N8O3/c1-30-21-13-20(28-24(35)18-15-27-33-6-2-5-26-23(18)33)22(31-7-3-17(16-34)4-8-31)14-19(21)29-25(30)32-9-11-36-12-10-32/h2,5-6,13-15,17,34H,3-4,7-12,16H2,1H3,(H,28,35)
InChIKeyLVDMRCKBQDTUEU-UHFFFAOYSA-N
MW490.57 g/mol
LogP1.91
Rot. Bonds5

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

N-[6-[4-(hydroxymethyl)piperidin-1-yl]-3-methyl-2-morpholin-4-ylbenzimidazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 138376590) has the molecular formula C25H30N8O3 and a molecular weight of 490.57 g/mol. Its IUPAC name is N-[6-[4-(hydroxymethyl)piperidin-1-yl]-3-methyl-2-morpholin-4-ylbenzimidazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[6-[4-(hydroxymethyl)piperidin-1-yl]-3-methyl-2-morpholin-4-ylbenzimidazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID138376590
Molecular FormulaC25H30N8O3
Molecular Weight490.57 g/mol
Exact Mass490.24
IUPAC NameN-[6-[4-(hydroxymethyl)piperidin-1-yl]-3-methyl-2-morpholin-4-ylbenzimidazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCn1c(N2CCOCC2)nc2cc(N3CCC(CO)CC3)c(NC(=O)c3cnn4cccnc34)cc21
InChIInChI=1S/C25H30N8O3/c1-30-21-13-20(28-24(35)18-15-27-33-6-2-5-26-23(18)33)22(31-7-3-17(16-34)4-8-31)14-19(21)29-25(30)32-9-11-36-12-10-32/h2,5-6,13-15,17,34H,3-4,7-12,16H2,1H3,(H,28,35)
InChIKeyLVDMRCKBQDTUEU-UHFFFAOYSA-N
XLogP1.91
TPSA113.05 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.57
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[6-[4-(hydroxymethyl)piperidin-1-yl]-3-methyl-2-morpholin-4-ylbenzimidazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[6-[4-(hydroxymethyl)piperidin-1-yl]-3-methyl-2-morpholin-4-ylbenzimidazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 138376590) is N-[6-[4-(hydroxymethyl)piperidin-1-yl]-3-methyl-2-morpholin-4-ylbenzimidazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[6-[4-(hydroxymethyl)piperidin-1-yl]-3-methyl-2-morpholin-4-ylbenzimidazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[6-[4-(hydroxymethyl)piperidin-1-yl]-3-methyl-2-morpholin-4-ylbenzimidazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is Cn1c(N2CCOCC2)nc2cc(N3CCC(CO)CC3)c(NC(=O)c3cnn4cccnc34)cc21.
What is the InChIKey of N-[6-[4-(hydroxymethyl)piperidin-1-yl]-3-methyl-2-morpholin-4-ylbenzimidazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is LVDMRCKBQDTUEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N8O3/c1-30-21-13-20(28-24(35)18-15-27-33-6-2-5-26-23(18)33)22(31-7-3-17(16-34)4-8-31)14-19(21)29-25(30)32-9-11-36-12-10-32/h2,5-6,13-15,17,34H,3-4,7-12,16H2,1H3,(H,28,35).
What are the key properties of N-[6-[4-(hydroxymethyl)piperidin-1-yl]-3-methyl-2-morpholin-4-ylbenzimidazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[6-[4-(hydroxymethyl)piperidin-1-yl]-3-methyl-2-morpholin-4-ylbenzimidazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 490.57 g/mol, XLogP of 1.91, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-(hydroxymethyl)piperidin-1-yl]-3-methyl-2-morpholin-4-ylbenzimidazol-5-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 138376590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).