N-[(2S)-3-[4-(5-cyano-2-pyridinyl)phenyl]-1-(dimethylamino)-1-oxopropan-2-yl]-4-(4-methylpiperazin-1-yl)quinazoline-7-carboxamide

C31H32N8O2 — CID 140620750

IUPACN-[(2S)-3-[4-(5-cyano-2-pyridinyl)phenyl]-1-(dimethylamino)-1-oxopropan-2-yl]-4-(4-methylpiperazin-1-yl)quinazoline-7-carboxamide
SMILESCN1CCN(c2ncnc3cc(C(=O)N[C@@H](Cc4ccc(-c5ccc(C#N)cn5)cc4)C(=O)N(C)C)ccc23)CC1
InChIInChI=1S/C31H32N8O2/c1-37(2)31(41)28(16-21-4-7-23(8-5-21)26-11-6-22(18-32)19-33-26)36-30(40)24-9-10-25-27(17-24)34-20-35-29(25)39-14-12-38(3)13-15-39/h4-11,17,19-20,28H,12-16H2,1-3H3,(H,36,40)/t28-/m0/s1
InChIKeySJXKTMJIVCMSSN-NDEPHWFRSA-N
MW548.65 g/mol
LogP2.74
Rot. Bonds7

About N-[(2S)-3-[4-(5-cyano-2-pyridinyl)phenyl]-1-(dimethylamino)-1-oxopropan-2-yl]-4-(4-methylpiperazin-1-yl)quinazoline-7-carboxamide

N-[(2S)-3-[4-(5-cyano-2-pyridinyl)phenyl]-1-(dimethylamino)-1-oxopropan-2-yl]-4-(4-methylpiperazin-1-yl)quinazoline-7-carboxamide (PubChem CID 140620750) has the molecular formula C31H32N8O2 and a molecular weight of 548.65 g/mol. Its IUPAC name is N-[(2S)-3-[4-(5-cyano-2-pyridinyl)phenyl]-1-(dimethylamino)-1-oxopropan-2-yl]-4-(4-methylpiperazin-1-yl)quinazoline-7-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-[4-(5-cyano-2-pyridinyl)phenyl]-1-(dimethylamino)-1-oxopropan-2-yl]-4-(4-methylpiperazin-1-yl)quinazoline-7-carboxamide
PubChem CID140620750
Molecular FormulaC31H32N8O2
Molecular Weight548.65 g/mol
Exact Mass548.26
IUPAC NameN-[(2S)-3-[4-(5-cyano-2-pyridinyl)phenyl]-1-(dimethylamino)-1-oxopropan-2-yl]-4-(4-methylpiperazin-1-yl)quinazoline-7-carboxamide
SMILESCN1CCN(c2ncnc3cc(C(=O)N[C@@H](Cc4ccc(-c5ccc(C#N)cn5)cc4)C(=O)N(C)C)ccc23)CC1
InChIInChI=1S/C31H32N8O2/c1-37(2)31(41)28(16-21-4-7-23(8-5-21)26-11-6-22(18-32)19-33-26)36-30(40)24-9-10-25-27(17-24)34-20-35-29(25)39-14-12-38(3)13-15-39/h4-11,17,19-20,28H,12-16H2,1-3H3,(H,36,40)/t28-/m0/s1
InChIKeySJXKTMJIVCMSSN-NDEPHWFRSA-N
XLogP2.74
TPSA118.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.65
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-[4-(5-cyano-2-pyridinyl)phenyl]-1-(dimethylamino)-1-oxopropan-2-yl]-4-(4-methylpiperazin-1-yl)quinazoline-7-carboxamide?
The IUPAC name of N-[(2S)-3-[4-(5-cyano-2-pyridinyl)phenyl]-1-(dimethylamino)-1-oxopropan-2-yl]-4-(4-methylpiperazin-1-yl)quinazoline-7-carboxamide (CID 140620750) is N-[(2S)-3-[4-(5-cyano-2-pyridinyl)phenyl]-1-(dimethylamino)-1-oxopropan-2-yl]-4-(4-methylpiperazin-1-yl)quinazoline-7-carboxamide.
What is the SMILES notation for N-[(2S)-3-[4-(5-cyano-2-pyridinyl)phenyl]-1-(dimethylamino)-1-oxopropan-2-yl]-4-(4-methylpiperazin-1-yl)quinazoline-7-carboxamide?
The canonical SMILES for N-[(2S)-3-[4-(5-cyano-2-pyridinyl)phenyl]-1-(dimethylamino)-1-oxopropan-2-yl]-4-(4-methylpiperazin-1-yl)quinazoline-7-carboxamide is CN1CCN(c2ncnc3cc(C(=O)N[C@@H](Cc4ccc(-c5ccc(C#N)cn5)cc4)C(=O)N(C)C)ccc23)CC1.
What is the InChIKey of N-[(2S)-3-[4-(5-cyano-2-pyridinyl)phenyl]-1-(dimethylamino)-1-oxopropan-2-yl]-4-(4-methylpiperazin-1-yl)quinazoline-7-carboxamide?
The InChIKey is SJXKTMJIVCMSSN-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H32N8O2/c1-37(2)31(41)28(16-21-4-7-23(8-5-21)26-11-6-22(18-32)19-33-26)36-30(40)24-9-10-25-27(17-24)34-20-35-29(25)39-14-12-38(3)13-15-39/h4-11,17,19-20,28H,12-16H2,1-3H3,(H,36,40)/t28-/m0/s1.
What are the key properties of N-[(2S)-3-[4-(5-cyano-2-pyridinyl)phenyl]-1-(dimethylamino)-1-oxopropan-2-yl]-4-(4-methylpiperazin-1-yl)quinazoline-7-carboxamide?
N-[(2S)-3-[4-(5-cyano-2-pyridinyl)phenyl]-1-(dimethylamino)-1-oxopropan-2-yl]-4-(4-methylpiperazin-1-yl)quinazoline-7-carboxamide has a molecular weight of 548.65 g/mol, XLogP of 2.74, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-[4-(5-cyano-2-pyridinyl)phenyl]-1-(dimethylamino)-1-oxopropan-2-yl]-4-(4-methylpiperazin-1-yl)quinazoline-7-carboxamide is sourced from PubChem (CID 140620750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).