3-(4-methoxy-N-methylanilino)-1-[(3S)-3-[6-methyl-4-(methylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]pyrrolidin-1-yl]propan-1-one

About 3-(4-methoxy-N-methylanilino)-1-[(3S)-3-[6-methyl-4-(methylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]pyrrolidin-1-yl]propan-1-one

3-(4-methoxy-N-methylanilino)-1-[(3S)-3-[6-methyl-4-(methylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]pyrrolidin-1-yl]propan-1-one (PubChem CID 124977005) has the molecular formula C24H34N6O2 and a molecular weight of 438.58 g/mol. Its IUPAC name is 3-(4-methoxy-N-methylanilino)-1-[(3S)-3-[6-methyl-4-(methylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name	3-(4-methoxy-N-methylanilino)-1-[(3S)-3-[6-methyl-4-(methylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]pyrrolidin-1-yl]propan-1-one
PubChem CID	124977005
Molecular Formula	C24H34N6O2
Molecular Weight	438.58 g/mol
Exact Mass	438.27
IUPAC Name	3-(4-methoxy-N-methylanilino)-1-[(3S)-3-[6-methyl-4-(methylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]pyrrolidin-1-yl]propan-1-one
SMILES	CNc1nc([C@H]2CCN(C(=O)CCN(C)c3ccc(OC)cc3)C2)nc2c1CN(C)CC2
InChI	InChI=1S/C24H34N6O2/c1-25-24-20-16-28(2)12-10-21(20)26-23(27-24)17-9-14-30(15-17)22(31)11-13-29(3)18-5-7-19(32-4)8-6-18/h5-8,17H,9-16H2,1-4H3,(H,25,26,27)/t17-/m0/s1
InChIKey	LJJXLNFKZNBRNC-KRWDZBQOSA-N
XLogP	2.36
TPSA	73.83 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	7
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.58
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of 3-(4-methoxy-N-methylanilino)-1-[(3S)-3-[6-methyl-4-(methylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]pyrrolidin-1-yl]propan-1-one (CID 124977005) is 3-(4-methoxy-N-methylanilino)-1-[(3S)-3-[6-methyl-4-(methylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]pyrrolidin-1-yl]propan-1-one.

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

The canonical SMILES for 3-(4-methoxy-N-methylanilino)-1-[(3S)-3-[6-methyl-4-(methylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]pyrrolidin-1-yl]propan-1-one is CNc1nc([C@H]2CCN(C(=O)CCN(C)c3ccc(OC)cc3)C2)nc2c1CN(C)CC2.

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

The InChIKey is LJJXLNFKZNBRNC-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H34N6O2/c1-25-24-20-16-28(2)12-10-21(20)26-23(27-24)17-9-14-30(15-17)22(31)11-13-29(3)18-5-7-19(32-4)8-6-18/h5-8,17H,9-16H2,1-4H3,(H,25,26,27)/t17-/m0/s1.

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

3-(4-methoxy-N-methylanilino)-1-[(3S)-3-[6-methyl-4-(methylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]pyrrolidin-1-yl]propan-1-one has a molecular weight of 438.58 g/mol, XLogP of 2.36, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-methoxy-N-methylanilino)-1-[(3S)-3-[6-methyl-4-(methylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 124977005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).