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

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

1-[(3S)-3-[4-(methylamino)-6-[(3-methyl-4-pyrrolidin-1-ylphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone (PubChem CID 125004755) has the molecular formula C26H36N6O and a molecular weight of 448.62 g/mol. Its IUPAC name is 1-[(3S)-3-[4-(methylamino)-6-[(3-methyl-4-pyrrolidin-1-ylphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name	1-[(3S)-3-[4-(methylamino)-6-[(3-methyl-4-pyrrolidin-1-ylphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone
PubChem CID	125004755
Molecular Formula	C26H36N6O
Molecular Weight	448.62 g/mol
Exact Mass	448.30
IUPAC Name	1-[(3S)-3-[4-(methylamino)-6-[(3-methyl-4-pyrrolidin-1-ylphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone
SMILES	CNc1nc([C@H]2CCN(C(C)=O)C2)nc2c1CN(Cc1ccc(N3CCCC3)c(C)c1)CC2
InChI	InChI=1S/C26H36N6O/c1-18-14-20(6-7-24(18)31-10-4-5-11-31)15-30-12-9-23-22(17-30)26(27-3)29-25(28-23)21-8-13-32(16-21)19(2)33/h6-7,14,21H,4-5,8-13,15-17H2,1-3H3,(H,27,28,29)/t21-/m0/s1
InChIKey	TUURXISYYJMICE-NRFANRHFSA-N
XLogP	3.32
TPSA	64.60 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	5
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.62
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[4-(methylamino)-6-[(3-methyl-4-pyrrolidin-1-ylphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone?

The IUPAC name of 1-[(3S)-3-[4-(methylamino)-6-[(3-methyl-4-pyrrolidin-1-ylphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone (CID 125004755) is 1-[(3S)-3-[4-(methylamino)-6-[(3-methyl-4-pyrrolidin-1-ylphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone.

What is the SMILES notation for 1-[(3S)-3-[4-(methylamino)-6-[(3-methyl-4-pyrrolidin-1-ylphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone?

The canonical SMILES for 1-[(3S)-3-[4-(methylamino)-6-[(3-methyl-4-pyrrolidin-1-ylphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone is CNc1nc([C@H]2CCN(C(C)=O)C2)nc2c1CN(Cc1ccc(N3CCCC3)c(C)c1)CC2.

What is the InChIKey of 1-[(3S)-3-[4-(methylamino)-6-[(3-methyl-4-pyrrolidin-1-ylphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone?

The InChIKey is TUURXISYYJMICE-NRFANRHFSA-N. The full InChI is InChI=1S/C26H36N6O/c1-18-14-20(6-7-24(18)31-10-4-5-11-31)15-30-12-9-23-22(17-30)26(27-3)29-25(28-23)21-8-13-32(16-21)19(2)33/h6-7,14,21H,4-5,8-13,15-17H2,1-3H3,(H,27,28,29)/t21-/m0/s1.

What are the key properties of 1-[(3S)-3-[4-(methylamino)-6-[(3-methyl-4-pyrrolidin-1-ylphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone?

1-[(3S)-3-[4-(methylamino)-6-[(3-methyl-4-pyrrolidin-1-ylphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone has a molecular weight of 448.62 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-3-[4-(methylamino)-6-[(3-methyl-4-pyrrolidin-1-ylphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 125004755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).