N-[1-(dimethylamino)-3-[6-(4-methoxyphenyl)-3-pyridinyl]-1-oxopropan-2-yl]-4-(4-methylpiperazin-1-yl)quinazoline-7-carboxamide

C31H35N7O3 — CID 140620778

IUPACN-[1-(dimethylamino)-3-[6-(4-methoxyphenyl)-3-pyridinyl]-1-oxopropan-2-yl]-4-(4-methylpiperazin-1-yl)quinazoline-7-carboxamide
SMILESCOc1ccc(-c2ccc(CC(NC(=O)c3ccc4c(N5CCN(C)CC5)ncnc4c3)C(=O)N(C)C)cn2)cc1
InChIInChI=1S/C31H35N7O3/c1-36(2)31(40)28(17-21-5-12-26(32-19-21)22-6-9-24(41-4)10-7-22)35-30(39)23-8-11-25-27(18-23)33-20-34-29(25)38-15-13-37(3)14-16-38/h5-12,18-20,28H,13-17H2,1-4H3,(H,35,39)
InChIKeyXZJFNNWBOKPNJL-UHFFFAOYSA-N
MW553.67 g/mol
LogP2.88
Rot. Bonds8

About N-[1-(dimethylamino)-3-[6-(4-methoxyphenyl)-3-pyridinyl]-1-oxopropan-2-yl]-4-(4-methylpiperazin-1-yl)quinazoline-7-carboxamide

N-[1-(dimethylamino)-3-[6-(4-methoxyphenyl)-3-pyridinyl]-1-oxopropan-2-yl]-4-(4-methylpiperazin-1-yl)quinazoline-7-carboxamide (PubChem CID 140620778) has the molecular formula C31H35N7O3 and a molecular weight of 553.67 g/mol. Its IUPAC name is N-[1-(dimethylamino)-3-[6-(4-methoxyphenyl)-3-pyridinyl]-1-oxopropan-2-yl]-4-(4-methylpiperazin-1-yl)quinazoline-7-carboxamide.

Molecular Properties

Compound NameN-[1-(dimethylamino)-3-[6-(4-methoxyphenyl)-3-pyridinyl]-1-oxopropan-2-yl]-4-(4-methylpiperazin-1-yl)quinazoline-7-carboxamide
PubChem CID140620778
Molecular FormulaC31H35N7O3
Molecular Weight553.67 g/mol
Exact Mass553.28
IUPAC NameN-[1-(dimethylamino)-3-[6-(4-methoxyphenyl)-3-pyridinyl]-1-oxopropan-2-yl]-4-(4-methylpiperazin-1-yl)quinazoline-7-carboxamide
SMILESCOc1ccc(-c2ccc(CC(NC(=O)c3ccc4c(N5CCN(C)CC5)ncnc4c3)C(=O)N(C)C)cn2)cc1
InChIInChI=1S/C31H35N7O3/c1-36(2)31(40)28(17-21-5-12-26(32-19-21)22-6-9-24(41-4)10-7-22)35-30(39)23-8-11-25-27(18-23)33-20-34-29(25)38-15-13-37(3)14-16-38/h5-12,18-20,28H,13-17H2,1-4H3,(H,35,39)
InChIKeyXZJFNNWBOKPNJL-UHFFFAOYSA-N
XLogP2.88
TPSA103.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.67
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[1-(dimethylamino)-3-[6-(4-methoxyphenyl)-3-pyridinyl]-1-oxopropan-2-yl]-4-(4-methylpiperazin-1-yl)quinazoline-7-carboxamide?
The IUPAC name of N-[1-(dimethylamino)-3-[6-(4-methoxyphenyl)-3-pyridinyl]-1-oxopropan-2-yl]-4-(4-methylpiperazin-1-yl)quinazoline-7-carboxamide (CID 140620778) is N-[1-(dimethylamino)-3-[6-(4-methoxyphenyl)-3-pyridinyl]-1-oxopropan-2-yl]-4-(4-methylpiperazin-1-yl)quinazoline-7-carboxamide.
What is the SMILES notation for N-[1-(dimethylamino)-3-[6-(4-methoxyphenyl)-3-pyridinyl]-1-oxopropan-2-yl]-4-(4-methylpiperazin-1-yl)quinazoline-7-carboxamide?
The canonical SMILES for N-[1-(dimethylamino)-3-[6-(4-methoxyphenyl)-3-pyridinyl]-1-oxopropan-2-yl]-4-(4-methylpiperazin-1-yl)quinazoline-7-carboxamide is COc1ccc(-c2ccc(CC(NC(=O)c3ccc4c(N5CCN(C)CC5)ncnc4c3)C(=O)N(C)C)cn2)cc1.
What is the InChIKey of N-[1-(dimethylamino)-3-[6-(4-methoxyphenyl)-3-pyridinyl]-1-oxopropan-2-yl]-4-(4-methylpiperazin-1-yl)quinazoline-7-carboxamide?
The InChIKey is XZJFNNWBOKPNJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N7O3/c1-36(2)31(40)28(17-21-5-12-26(32-19-21)22-6-9-24(41-4)10-7-22)35-30(39)23-8-11-25-27(18-23)33-20-34-29(25)38-15-13-37(3)14-16-38/h5-12,18-20,28H,13-17H2,1-4H3,(H,35,39).
What are the key properties of N-[1-(dimethylamino)-3-[6-(4-methoxyphenyl)-3-pyridinyl]-1-oxopropan-2-yl]-4-(4-methylpiperazin-1-yl)quinazoline-7-carboxamide?
N-[1-(dimethylamino)-3-[6-(4-methoxyphenyl)-3-pyridinyl]-1-oxopropan-2-yl]-4-(4-methylpiperazin-1-yl)quinazoline-7-carboxamide has a molecular weight of 553.67 g/mol, XLogP of 2.88, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(dimethylamino)-3-[6-(4-methoxyphenyl)-3-pyridinyl]-1-oxopropan-2-yl]-4-(4-methylpiperazin-1-yl)quinazoline-7-carboxamide is sourced from PubChem (CID 140620778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).