N-(1-acetylpiperidin-4-yl)-4-[2-(cyclopropylmethoxy)-4-fluorophenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide

C25H28FN5O3 — CID 50991774

IUPACN-(1-acetylpiperidin-4-yl)-4-[2-(cyclopropylmethoxy)-4-fluorophenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
SMILESCC(=O)N1CCC(NC(=O)c2c(C)[nH]c3c(-c4ccc(F)cc4OCC4CC4)ncnc23)CC1
InChIInChI=1S/C25H28FN5O3/c1-14-21(25(33)30-18-7-9-31(10-8-18)15(2)32)23-24(29-14)22(27-13-28-23)19-6-5-17(26)11-20(19)34-12-16-3-4-16/h5-6,11,13,16,18,29H,3-4,7-10,12H2,1-2H3,(H,30,33)
InChIKeyGJPBASXIMWENBI-UHFFFAOYSA-N
MW465.53 g/mol
LogP3.60
Rot. Bonds6

About N-(1-acetylpiperidin-4-yl)-4-[2-(cyclopropylmethoxy)-4-fluorophenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide

N-(1-acetylpiperidin-4-yl)-4-[2-(cyclopropylmethoxy)-4-fluorophenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (PubChem CID 50991774) has the molecular formula C25H28FN5O3 and a molecular weight of 465.53 g/mol. Its IUPAC name is N-(1-acetylpiperidin-4-yl)-4-[2-(cyclopropylmethoxy)-4-fluorophenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound NameN-(1-acetylpiperidin-4-yl)-4-[2-(cyclopropylmethoxy)-4-fluorophenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
PubChem CID50991774
Molecular FormulaC25H28FN5O3
Molecular Weight465.53 g/mol
Exact Mass465.22
IUPAC NameN-(1-acetylpiperidin-4-yl)-4-[2-(cyclopropylmethoxy)-4-fluorophenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
SMILESCC(=O)N1CCC(NC(=O)c2c(C)[nH]c3c(-c4ccc(F)cc4OCC4CC4)ncnc23)CC1
InChIInChI=1S/C25H28FN5O3/c1-14-21(25(33)30-18-7-9-31(10-8-18)15(2)32)23-24(29-14)22(27-13-28-23)19-6-5-17(26)11-20(19)34-12-16-3-4-16/h5-6,11,13,16,18,29H,3-4,7-10,12H2,1-2H3,(H,30,33)
InChIKeyGJPBASXIMWENBI-UHFFFAOYSA-N
XLogP3.60
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.53
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1-acetylpiperidin-4-yl)-4-[2-(cyclopropylmethoxy)-4-fluorophenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The IUPAC name of N-(1-acetylpiperidin-4-yl)-4-[2-(cyclopropylmethoxy)-4-fluorophenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (CID 50991774) is N-(1-acetylpiperidin-4-yl)-4-[2-(cyclopropylmethoxy)-4-fluorophenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.
What is the SMILES notation for N-(1-acetylpiperidin-4-yl)-4-[2-(cyclopropylmethoxy)-4-fluorophenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The canonical SMILES for N-(1-acetylpiperidin-4-yl)-4-[2-(cyclopropylmethoxy)-4-fluorophenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is CC(=O)N1CCC(NC(=O)c2c(C)[nH]c3c(-c4ccc(F)cc4OCC4CC4)ncnc23)CC1.
What is the InChIKey of N-(1-acetylpiperidin-4-yl)-4-[2-(cyclopropylmethoxy)-4-fluorophenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The InChIKey is GJPBASXIMWENBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN5O3/c1-14-21(25(33)30-18-7-9-31(10-8-18)15(2)32)23-24(29-14)22(27-13-28-23)19-6-5-17(26)11-20(19)34-12-16-3-4-16/h5-6,11,13,16,18,29H,3-4,7-10,12H2,1-2H3,(H,30,33).
What are the key properties of N-(1-acetylpiperidin-4-yl)-4-[2-(cyclopropylmethoxy)-4-fluorophenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
N-(1-acetylpiperidin-4-yl)-4-[2-(cyclopropylmethoxy)-4-fluorophenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 465.53 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-acetylpiperidin-4-yl)-4-[2-(cyclopropylmethoxy)-4-fluorophenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 50991774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).