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

C27H33N5O3 — CID 50992432

IUPAC4-[2-(cyclopropylmethoxy)-5-methylphenyl]-6-methyl-N-(1-propanoylpiperidin-4-yl)-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
SMILESCCC(=O)N1CCC(NC(=O)c2c(C)[nH]c3c(-c4cc(C)ccc4OCC4CC4)ncnc23)CC1
InChIInChI=1S/C27H33N5O3/c1-4-22(33)32-11-9-19(10-12-32)31-27(34)23-17(3)30-26-24(28-15-29-25(23)26)20-13-16(2)5-8-21(20)35-14-18-6-7-18/h5,8,13,15,18-19,30H,4,6-7,9-12,14H2,1-3H3,(H,31,34)
InChIKeyXYJXATRGVBPDSM-UHFFFAOYSA-N
MW475.59 g/mol
LogP4.16
Rot. Bonds7

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

4-[2-(cyclopropylmethoxy)-5-methylphenyl]-6-methyl-N-(1-propanoylpiperidin-4-yl)-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (PubChem CID 50992432) has the molecular formula C27H33N5O3 and a molecular weight of 475.59 g/mol. Its IUPAC name is 4-[2-(cyclopropylmethoxy)-5-methylphenyl]-6-methyl-N-(1-propanoylpiperidin-4-yl)-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name4-[2-(cyclopropylmethoxy)-5-methylphenyl]-6-methyl-N-(1-propanoylpiperidin-4-yl)-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
PubChem CID50992432
Molecular FormulaC27H33N5O3
Molecular Weight475.59 g/mol
Exact Mass475.26
IUPAC Name4-[2-(cyclopropylmethoxy)-5-methylphenyl]-6-methyl-N-(1-propanoylpiperidin-4-yl)-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
SMILESCCC(=O)N1CCC(NC(=O)c2c(C)[nH]c3c(-c4cc(C)ccc4OCC4CC4)ncnc23)CC1
InChIInChI=1S/C27H33N5O3/c1-4-22(33)32-11-9-19(10-12-32)31-27(34)23-17(3)30-26-24(28-15-29-25(23)26)20-13-16(2)5-8-21(20)35-14-18-6-7-18/h5,8,13,15,18-19,30H,4,6-7,9-12,14H2,1-3H3,(H,31,34)
InChIKeyXYJXATRGVBPDSM-UHFFFAOYSA-N
XLogP4.16
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(cyclopropylmethoxy)-5-methylphenyl]-6-methyl-N-(1-propanoylpiperidin-4-yl)-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The IUPAC name of 4-[2-(cyclopropylmethoxy)-5-methylphenyl]-6-methyl-N-(1-propanoylpiperidin-4-yl)-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (CID 50992432) is 4-[2-(cyclopropylmethoxy)-5-methylphenyl]-6-methyl-N-(1-propanoylpiperidin-4-yl)-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.
What is the SMILES notation for 4-[2-(cyclopropylmethoxy)-5-methylphenyl]-6-methyl-N-(1-propanoylpiperidin-4-yl)-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The canonical SMILES for 4-[2-(cyclopropylmethoxy)-5-methylphenyl]-6-methyl-N-(1-propanoylpiperidin-4-yl)-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is CCC(=O)N1CCC(NC(=O)c2c(C)[nH]c3c(-c4cc(C)ccc4OCC4CC4)ncnc23)CC1.
What is the InChIKey of 4-[2-(cyclopropylmethoxy)-5-methylphenyl]-6-methyl-N-(1-propanoylpiperidin-4-yl)-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The InChIKey is XYJXATRGVBPDSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O3/c1-4-22(33)32-11-9-19(10-12-32)31-27(34)23-17(3)30-26-24(28-15-29-25(23)26)20-13-16(2)5-8-21(20)35-14-18-6-7-18/h5,8,13,15,18-19,30H,4,6-7,9-12,14H2,1-3H3,(H,31,34).
What are the key properties of 4-[2-(cyclopropylmethoxy)-5-methylphenyl]-6-methyl-N-(1-propanoylpiperidin-4-yl)-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
4-[2-(cyclopropylmethoxy)-5-methylphenyl]-6-methyl-N-(1-propanoylpiperidin-4-yl)-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 475.59 g/mol, XLogP of 4.16, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(cyclopropylmethoxy)-5-methylphenyl]-6-methyl-N-(1-propanoylpiperidin-4-yl)-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 50992432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).