1-[4-(methylamino)-2-[1-(2-phenylethyl)pyrrolidin-2-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone

C22H29N5O — CID 110248761

IUPAC1-[4-(methylamino)-2-[1-(2-phenylethyl)pyrrolidin-2-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
SMILESCNc1nc(C2CCCN2CCc2ccccc2)nc2c1CCN(C(C)=O)C2
InChIInChI=1S/C22H29N5O/c1-16(28)27-14-11-18-19(15-27)24-22(25-21(18)23-2)20-9-6-12-26(20)13-10-17-7-4-3-5-8-17/h3-5,7-8,20H,6,9-15H2,1-2H3,(H,23,24,25)
InChIKeyMYVCQTGAKRBVLJ-UHFFFAOYSA-N
MW379.51 g/mol
LogP2.80
Rot. Bonds5

About 1-[4-(methylamino)-2-[1-(2-phenylethyl)pyrrolidin-2-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone

1-[4-(methylamino)-2-[1-(2-phenylethyl)pyrrolidin-2-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone (PubChem CID 110248761) has the molecular formula C22H29N5O and a molecular weight of 379.51 g/mol. Its IUPAC name is 1-[4-(methylamino)-2-[1-(2-phenylethyl)pyrrolidin-2-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone.

Molecular Properties

Compound Name1-[4-(methylamino)-2-[1-(2-phenylethyl)pyrrolidin-2-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
PubChem CID110248761
Molecular FormulaC22H29N5O
Molecular Weight379.51 g/mol
Exact Mass379.24
IUPAC Name1-[4-(methylamino)-2-[1-(2-phenylethyl)pyrrolidin-2-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
SMILESCNc1nc(C2CCCN2CCc2ccccc2)nc2c1CCN(C(C)=O)C2
InChIInChI=1S/C22H29N5O/c1-16(28)27-14-11-18-19(15-27)24-22(25-21(18)23-2)20-9-6-12-26(20)13-10-17-7-4-3-5-8-17/h3-5,7-8,20H,6,9-15H2,1-2H3,(H,23,24,25)
InChIKeyMYVCQTGAKRBVLJ-UHFFFAOYSA-N
XLogP2.80
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.51
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[4-(methylamino)-2-[1-(2-phenylethyl)pyrrolidin-2-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone with MolForge

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Related Compounds

1-[2-[(2S)-1-[(2-chlorophenyl)methyl]piperidin-2-yl]-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
CID 95836477
2-[(2R)-2-[7-acetyl-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-1-yl]-1-pyrrolidin-1-ylethanone
CID 92623509
1-[4-(methylamino)-2-[(2S)-1-methylpyrrolidin-2-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
CID 95836531
2-[2-[7-acetyl-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-1-yl]-1-(4-methylpiperidin-1-yl)ethanone
CID 110265898
1-[2-[7-acetyl-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-1-yl]-3-(4-fluorophenyl)propan-1-one
CID 110268715
1-[(2R)-2-[7-acetyl-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-1-yl]-3-(4-fluorophenyl)propan-1-one
CID 92623055
1-[(2S)-2-[6-acetyl-4-(methylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperidin-1-yl]-3-phenylpropan-1-one
CID 95840022
1-[(2R)-2-[7-acetyl-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-1-yl]-3-(2-methoxyphenyl)propan-1-one
CID 92622929
1-[(3R)-3-[4-(methylamino)-6-(2-phenylethyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperidin-1-yl]ethanone
CID 95832291
1-[4-(methylamino)-2-[1-(3-pyrrolidin-1-ylbenzoyl)pyrrolidin-2-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
CID 110265953
1-[(2R)-2-[7-acetyl-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-1-yl]-2-(1H-indol-3-yl)ethanone
CID 92622931
1-[(2S)-2-[7-acetyl-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-1-yl]-2-(1-hydroxycyclohexyl)ethanone
CID 92622964

Frequently Asked Questions

What is the IUPAC name of 1-[4-(methylamino)-2-[1-(2-phenylethyl)pyrrolidin-2-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone?
The IUPAC name of 1-[4-(methylamino)-2-[1-(2-phenylethyl)pyrrolidin-2-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone (CID 110248761) is 1-[4-(methylamino)-2-[1-(2-phenylethyl)pyrrolidin-2-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone.
What is the SMILES notation for 1-[4-(methylamino)-2-[1-(2-phenylethyl)pyrrolidin-2-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone?
The canonical SMILES for 1-[4-(methylamino)-2-[1-(2-phenylethyl)pyrrolidin-2-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone is CNc1nc(C2CCCN2CCc2ccccc2)nc2c1CCN(C(C)=O)C2.
What is the InChIKey of 1-[4-(methylamino)-2-[1-(2-phenylethyl)pyrrolidin-2-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone?
The InChIKey is MYVCQTGAKRBVLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O/c1-16(28)27-14-11-18-19(15-27)24-22(25-21(18)23-2)20-9-6-12-26(20)13-10-17-7-4-3-5-8-17/h3-5,7-8,20H,6,9-15H2,1-2H3,(H,23,24,25).
What are the key properties of 1-[4-(methylamino)-2-[1-(2-phenylethyl)pyrrolidin-2-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone?
1-[4-(methylamino)-2-[1-(2-phenylethyl)pyrrolidin-2-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone has a molecular weight of 379.51 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(methylamino)-2-[1-(2-phenylethyl)pyrrolidin-2-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone is sourced from PubChem (CID 110248761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).