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

C28H37N5O2 — CID 160591539

IUPACN-(1-tert-butylpiperidin-4-yl)-4-[2-(cyclopropylmethoxy)-5-methylphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
SMILESCc1ccc(OCC2CC2)c(-c2ncnc3c(C(=O)NC4CCN(C(C)(C)C)CC4)c(C)[nH]c23)c1
InChIInChI=1S/C28H37N5O2/c1-17-6-9-22(35-15-19-7-8-19)21(14-17)24-26-25(30-16-29-24)23(18(2)31-26)27(34)32-20-10-12-33(13-11-20)28(3,4)5/h6,9,14,16,19-20,31H,7-8,10-13,15H2,1-5H3,(H,32,34)
InChIKeyRDBXAWSALKNVNF-UHFFFAOYSA-N
MW475.64 g/mol
LogP5.02
Rot. Bonds6

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

N-(1-tert-butylpiperidin-4-yl)-4-[2-(cyclopropylmethoxy)-5-methylphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (PubChem CID 160591539) has the molecular formula C28H37N5O2 and a molecular weight of 475.64 g/mol. Its IUPAC name is N-(1-tert-butylpiperidin-4-yl)-4-[2-(cyclopropylmethoxy)-5-methylphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound NameN-(1-tert-butylpiperidin-4-yl)-4-[2-(cyclopropylmethoxy)-5-methylphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
PubChem CID160591539
Molecular FormulaC28H37N5O2
Molecular Weight475.64 g/mol
Exact Mass475.29
IUPAC NameN-(1-tert-butylpiperidin-4-yl)-4-[2-(cyclopropylmethoxy)-5-methylphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide
SMILESCc1ccc(OCC2CC2)c(-c2ncnc3c(C(=O)NC4CCN(C(C)(C)C)CC4)c(C)[nH]c23)c1
InChIInChI=1S/C28H37N5O2/c1-17-6-9-22(35-15-19-7-8-19)21(14-17)24-26-25(30-16-29-24)23(18(2)31-26)27(34)32-20-10-12-33(13-11-20)28(3,4)5/h6,9,14,16,19-20,31H,7-8,10-13,15H2,1-5H3,(H,32,34)
InChIKeyRDBXAWSALKNVNF-UHFFFAOYSA-N
XLogP5.02
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.64
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1-tert-butylpiperidin-4-yl)-4-[2-(cyclopropylmethoxy)-5-methylphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The IUPAC name of N-(1-tert-butylpiperidin-4-yl)-4-[2-(cyclopropylmethoxy)-5-methylphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide (CID 160591539) is N-(1-tert-butylpiperidin-4-yl)-4-[2-(cyclopropylmethoxy)-5-methylphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide.
What is the SMILES notation for N-(1-tert-butylpiperidin-4-yl)-4-[2-(cyclopropylmethoxy)-5-methylphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The canonical SMILES for N-(1-tert-butylpiperidin-4-yl)-4-[2-(cyclopropylmethoxy)-5-methylphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is Cc1ccc(OCC2CC2)c(-c2ncnc3c(C(=O)NC4CCN(C(C)(C)C)CC4)c(C)[nH]c23)c1.
What is the InChIKey of N-(1-tert-butylpiperidin-4-yl)-4-[2-(cyclopropylmethoxy)-5-methylphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
The InChIKey is RDBXAWSALKNVNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N5O2/c1-17-6-9-22(35-15-19-7-8-19)21(14-17)24-26-25(30-16-29-24)23(18(2)31-26)27(34)32-20-10-12-33(13-11-20)28(3,4)5/h6,9,14,16,19-20,31H,7-8,10-13,15H2,1-5H3,(H,32,34).
What are the key properties of N-(1-tert-butylpiperidin-4-yl)-4-[2-(cyclopropylmethoxy)-5-methylphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide?
N-(1-tert-butylpiperidin-4-yl)-4-[2-(cyclopropylmethoxy)-5-methylphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 475.64 g/mol, XLogP of 5.02, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-tert-butylpiperidin-4-yl)-4-[2-(cyclopropylmethoxy)-5-methylphenyl]-6-methyl-5H-pyrrolo[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 160591539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).