(2-methoxy-5-pyrrolidin-1-ylphenyl)-[4-(methylamino)-2-[(3R)-pyrrolidin-3-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone

C24H32N6O2 — CID 125011723

IUPAC(2-methoxy-5-pyrrolidin-1-ylphenyl)-[4-(methylamino)-2-[(3R)-pyrrolidin-3-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone
SMILESCNc1nc([C@@H]2CCNC2)nc2c1CCN(C(=O)c1cc(N3CCCC3)ccc1OC)C2
InChIInChI=1S/C24H32N6O2/c1-25-23-18-8-12-30(15-20(18)27-22(28-23)16-7-9-26-14-16)24(31)19-13-17(5-6-21(19)32-2)29-10-3-4-11-29/h5-6,13,16,26H,3-4,7-12,14-15H2,1-2H3,(H,25,27,28)/t16-/m1/s1
InChIKeyVSOUGCAUHZLHRD-MRXNPFEDSA-N
MW436.56 g/mol
LogP2.40
Rot. Bonds5

About (2-methoxy-5-pyrrolidin-1-ylphenyl)-[4-(methylamino)-2-[(3R)-pyrrolidin-3-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone

(2-methoxy-5-pyrrolidin-1-ylphenyl)-[4-(methylamino)-2-[(3R)-pyrrolidin-3-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone (PubChem CID 125011723) has the molecular formula C24H32N6O2 and a molecular weight of 436.56 g/mol. Its IUPAC name is (2-methoxy-5-pyrrolidin-1-ylphenyl)-[4-(methylamino)-2-[(3R)-pyrrolidin-3-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone.

Molecular Properties

Compound Name(2-methoxy-5-pyrrolidin-1-ylphenyl)-[4-(methylamino)-2-[(3R)-pyrrolidin-3-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone
PubChem CID125011723
Molecular FormulaC24H32N6O2
Molecular Weight436.56 g/mol
Exact Mass436.26
IUPAC Name(2-methoxy-5-pyrrolidin-1-ylphenyl)-[4-(methylamino)-2-[(3R)-pyrrolidin-3-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone
SMILESCNc1nc([C@@H]2CCNC2)nc2c1CCN(C(=O)c1cc(N3CCCC3)ccc1OC)C2
InChIInChI=1S/C24H32N6O2/c1-25-23-18-8-12-30(15-20(18)27-22(28-23)16-7-9-26-14-16)24(31)19-13-17(5-6-21(19)32-2)29-10-3-4-11-29/h5-6,13,16,26H,3-4,7-12,14-15H2,1-2H3,(H,25,27,28)/t16-/m1/s1
InChIKeyVSOUGCAUHZLHRD-MRXNPFEDSA-N
XLogP2.40
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-[(4-methoxyphenyl)methyl-methylamino]-1-[4-(methylamino)-2-piperidin-3-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
CID 110265778
N-methyl-7-piperidin-1-ylsulfonyl-2-[(3S)-pyrrolidin-3-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
CID 124976094
(2-methoxy-3-methylphenyl)-[4-(methylamino)-2-(1-methylpiperidin-3-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone
CID 110265779
1-[(3S)-3-[7-[(2-methoxy-4-methylphenyl)methyl]-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone
CID 125017318
7-[(3-cyclopentyloxyphenyl)methyl]-N-methyl-2-pyrrolidin-3-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-amine
CID 127251927
2-(3-methoxyphenyl)-1-[4-(methylamino)-2-(1-methylpiperidin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
CID 92624926
1-[2-[1-(2-methoxyphenyl)sulfonylpyrrolidin-3-yl]-4-(methylamino)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
CID 127251951
2-(4-methoxyphenoxy)-2-methyl-1-[4-(methylamino)-2-[(2S)-pyrrolidin-2-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]propan-1-one
CID 92623004
2-(4-methoxyphenyl)-2-methyl-1-[4-(methylamino)-2-pyrrolidin-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]propan-1-one
CID 110266011
1-[4-(methylamino)-2-[(3R)-1-(quinoline-8-carbonyl)pyrrolidin-3-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
CID 124964878
1-[3-[4-(methylamino)-7-(pyridine-2-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]piperidin-1-yl]ethanone
CID 110265726
(2R)-1-[4-(methylamino)-2-piperidin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-2-phenyl-2-piperidin-1-ylethanone
CID 92624770

Frequently Asked Questions

What is the IUPAC name of (2-methoxy-5-pyrrolidin-1-ylphenyl)-[4-(methylamino)-2-[(3R)-pyrrolidin-3-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone?
The IUPAC name of (2-methoxy-5-pyrrolidin-1-ylphenyl)-[4-(methylamino)-2-[(3R)-pyrrolidin-3-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone (CID 125011723) is (2-methoxy-5-pyrrolidin-1-ylphenyl)-[4-(methylamino)-2-[(3R)-pyrrolidin-3-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone.
What is the SMILES notation for (2-methoxy-5-pyrrolidin-1-ylphenyl)-[4-(methylamino)-2-[(3R)-pyrrolidin-3-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone?
The canonical SMILES for (2-methoxy-5-pyrrolidin-1-ylphenyl)-[4-(methylamino)-2-[(3R)-pyrrolidin-3-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone is CNc1nc([C@@H]2CCNC2)nc2c1CCN(C(=O)c1cc(N3CCCC3)ccc1OC)C2.
What is the InChIKey of (2-methoxy-5-pyrrolidin-1-ylphenyl)-[4-(methylamino)-2-[(3R)-pyrrolidin-3-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone?
The InChIKey is VSOUGCAUHZLHRD-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H32N6O2/c1-25-23-18-8-12-30(15-20(18)27-22(28-23)16-7-9-26-14-16)24(31)19-13-17(5-6-21(19)32-2)29-10-3-4-11-29/h5-6,13,16,26H,3-4,7-12,14-15H2,1-2H3,(H,25,27,28)/t16-/m1/s1.
What are the key properties of (2-methoxy-5-pyrrolidin-1-ylphenyl)-[4-(methylamino)-2-[(3R)-pyrrolidin-3-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone?
(2-methoxy-5-pyrrolidin-1-ylphenyl)-[4-(methylamino)-2-[(3R)-pyrrolidin-3-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone has a molecular weight of 436.56 g/mol, XLogP of 2.40, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxy-5-pyrrolidin-1-ylphenyl)-[4-(methylamino)-2-[(3R)-pyrrolidin-3-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone is sourced from PubChem (CID 125011723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).