2-[2-(1-acetylpyrrolidin-3-yl)-4-(methylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-N-(4-methoxyphenyl)acetamide

C23H30N6O3 — CID 127251791

IUPAC2-[2-(1-acetylpyrrolidin-3-yl)-4-(methylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-N-(4-methoxyphenyl)acetamide
SMILESCNc1nc(C2CCN(C(C)=O)C2)nc2c1CN(CC(=O)Nc1ccc(OC)cc1)CC2
InChIInChI=1S/C23H30N6O3/c1-15(30)29-11-8-16(12-29)22-26-20-9-10-28(13-19(20)23(24-2)27-22)14-21(31)25-17-4-6-18(32-3)7-5-17/h4-7,16H,8-14H2,1-3H3,(H,25,31)(H,24,26,27)
InChIKeyIKWXMSFHSXBOHC-UHFFFAOYSA-N
MW438.53 g/mol
LogP1.86
Rot. Bonds6

About 2-[2-(1-acetylpyrrolidin-3-yl)-4-(methylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-N-(4-methoxyphenyl)acetamide

2-[2-(1-acetylpyrrolidin-3-yl)-4-(methylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-N-(4-methoxyphenyl)acetamide (PubChem CID 127251791) has the molecular formula C23H30N6O3 and a molecular weight of 438.53 g/mol. Its IUPAC name is 2-[2-(1-acetylpyrrolidin-3-yl)-4-(methylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[2-(1-acetylpyrrolidin-3-yl)-4-(methylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-N-(4-methoxyphenyl)acetamide
PubChem CID127251791
Molecular FormulaC23H30N6O3
Molecular Weight438.53 g/mol
Exact Mass438.24
IUPAC Name2-[2-(1-acetylpyrrolidin-3-yl)-4-(methylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-N-(4-methoxyphenyl)acetamide
SMILESCNc1nc(C2CCN(C(C)=O)C2)nc2c1CN(CC(=O)Nc1ccc(OC)cc1)CC2
InChIInChI=1S/C23H30N6O3/c1-15(30)29-11-8-16(12-29)22-26-20-9-10-28(13-19(20)23(24-2)27-22)14-21(31)25-17-4-6-18(32-3)7-5-17/h4-7,16H,8-14H2,1-3H3,(H,25,31)(H,24,26,27)
InChIKeyIKWXMSFHSXBOHC-UHFFFAOYSA-N
XLogP1.86
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-acetylpyrrolidin-3-yl)-4-(methylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-N-(4-methoxyphenyl)acetamide?
The IUPAC name of 2-[2-(1-acetylpyrrolidin-3-yl)-4-(methylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-N-(4-methoxyphenyl)acetamide (CID 127251791) is 2-[2-(1-acetylpyrrolidin-3-yl)-4-(methylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-N-(4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[2-(1-acetylpyrrolidin-3-yl)-4-(methylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-N-(4-methoxyphenyl)acetamide?
The canonical SMILES for 2-[2-(1-acetylpyrrolidin-3-yl)-4-(methylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-N-(4-methoxyphenyl)acetamide is CNc1nc(C2CCN(C(C)=O)C2)nc2c1CN(CC(=O)Nc1ccc(OC)cc1)CC2.
What is the InChIKey of 2-[2-(1-acetylpyrrolidin-3-yl)-4-(methylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-N-(4-methoxyphenyl)acetamide?
The InChIKey is IKWXMSFHSXBOHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O3/c1-15(30)29-11-8-16(12-29)22-26-20-9-10-28(13-19(20)23(24-2)27-22)14-21(31)25-17-4-6-18(32-3)7-5-17/h4-7,16H,8-14H2,1-3H3,(H,25,31)(H,24,26,27).
What are the key properties of 2-[2-(1-acetylpyrrolidin-3-yl)-4-(methylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-N-(4-methoxyphenyl)acetamide?
2-[2-(1-acetylpyrrolidin-3-yl)-4-(methylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-N-(4-methoxyphenyl)acetamide has a molecular weight of 438.53 g/mol, XLogP of 1.86, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-acetylpyrrolidin-3-yl)-4-(methylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 127251791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).