N-[1-(4-propan-2-yl-5-pyridin-4-ylpyrimidin-2-yl)piperidin-4-yl]-1,3-benzodioxole-5-carboxamide

C25H27N5O3 — CID 92580681

IUPACN-[1-(4-propan-2-yl-5-pyridin-4-ylpyrimidin-2-yl)piperidin-4-yl]-1,3-benzodioxole-5-carboxamide
SMILESCC(C)c1nc(N2CCC(NC(=O)c3ccc4c(c3)OCO4)CC2)ncc1-c1ccncc1
InChIInChI=1S/C25H27N5O3/c1-16(2)23-20(17-5-9-26-10-6-17)14-27-25(29-23)30-11-7-19(8-12-30)28-24(31)18-3-4-21-22(13-18)33-15-32-21/h3-6,9-10,13-14,16,19H,7-8,11-12,15H2,1-2H3,(H,28,31)
InChIKeyNYWIRSWTLIJDPK-UHFFFAOYSA-N
MW445.52 g/mol
LogP3.79
Rot. Bonds5

About N-[1-(4-propan-2-yl-5-pyridin-4-ylpyrimidin-2-yl)piperidin-4-yl]-1,3-benzodioxole-5-carboxamide

N-[1-(4-propan-2-yl-5-pyridin-4-ylpyrimidin-2-yl)piperidin-4-yl]-1,3-benzodioxole-5-carboxamide (PubChem CID 92580681) has the molecular formula C25H27N5O3 and a molecular weight of 445.52 g/mol. Its IUPAC name is N-[1-(4-propan-2-yl-5-pyridin-4-ylpyrimidin-2-yl)piperidin-4-yl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[1-(4-propan-2-yl-5-pyridin-4-ylpyrimidin-2-yl)piperidin-4-yl]-1,3-benzodioxole-5-carboxamide
PubChem CID92580681
Molecular FormulaC25H27N5O3
Molecular Weight445.52 g/mol
Exact Mass445.21
IUPAC NameN-[1-(4-propan-2-yl-5-pyridin-4-ylpyrimidin-2-yl)piperidin-4-yl]-1,3-benzodioxole-5-carboxamide
SMILESCC(C)c1nc(N2CCC(NC(=O)c3ccc4c(c3)OCO4)CC2)ncc1-c1ccncc1
InChIInChI=1S/C25H27N5O3/c1-16(2)23-20(17-5-9-26-10-6-17)14-27-25(29-23)30-11-7-19(8-12-30)28-24(31)18-3-4-21-22(13-18)33-15-32-21/h3-6,9-10,13-14,16,19H,7-8,11-12,15H2,1-2H3,(H,28,31)
InChIKeyNYWIRSWTLIJDPK-UHFFFAOYSA-N
XLogP3.79
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-propan-2-yl-5-pyridin-4-ylpyrimidin-2-yl)piperidin-4-yl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[1-(4-propan-2-yl-5-pyridin-4-ylpyrimidin-2-yl)piperidin-4-yl]-1,3-benzodioxole-5-carboxamide (CID 92580681) is N-[1-(4-propan-2-yl-5-pyridin-4-ylpyrimidin-2-yl)piperidin-4-yl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[1-(4-propan-2-yl-5-pyridin-4-ylpyrimidin-2-yl)piperidin-4-yl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[1-(4-propan-2-yl-5-pyridin-4-ylpyrimidin-2-yl)piperidin-4-yl]-1,3-benzodioxole-5-carboxamide is CC(C)c1nc(N2CCC(NC(=O)c3ccc4c(c3)OCO4)CC2)ncc1-c1ccncc1.
What is the InChIKey of N-[1-(4-propan-2-yl-5-pyridin-4-ylpyrimidin-2-yl)piperidin-4-yl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is NYWIRSWTLIJDPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O3/c1-16(2)23-20(17-5-9-26-10-6-17)14-27-25(29-23)30-11-7-19(8-12-30)28-24(31)18-3-4-21-22(13-18)33-15-32-21/h3-6,9-10,13-14,16,19H,7-8,11-12,15H2,1-2H3,(H,28,31).
What are the key properties of N-[1-(4-propan-2-yl-5-pyridin-4-ylpyrimidin-2-yl)piperidin-4-yl]-1,3-benzodioxole-5-carboxamide?
N-[1-(4-propan-2-yl-5-pyridin-4-ylpyrimidin-2-yl)piperidin-4-yl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 445.52 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-propan-2-yl-5-pyridin-4-ylpyrimidin-2-yl)piperidin-4-yl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 92580681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).