methyl 3-[4-[(2S)-2-[[2-amino-4-(4-methylpiperazin-1-yl)quinazoline-7-carbonyl]amino]-3-(dimethylamino)-3-oxopropyl]phenyl]benzoate

C33H37N7O4 — CID 59496565

IUPACmethyl 3-[4-[(2S)-2-[[2-amino-4-(4-methylpiperazin-1-yl)quinazoline-7-carbonyl]amino]-3-(dimethylamino)-3-oxopropyl]phenyl]benzoate
SMILESCOC(=O)c1cccc(-c2ccc(C[C@H](NC(=O)c3ccc4c(N5CCN(C)CC5)nc(N)nc4c3)C(=O)N(C)C)cc2)c1
InChIInChI=1S/C33H37N7O4/c1-38(2)31(42)28(18-21-8-10-22(11-9-21)23-6-5-7-25(19-23)32(43)44-4)35-30(41)24-12-13-26-27(20-24)36-33(34)37-29(26)40-16-14-39(3)15-17-40/h5-13,19-20,28H,14-18H2,1-4H3,(H,35,41)(H2,34,36,37)/t28-/m0/s1
InChIKeyTZQSWIRODHKKGR-NDEPHWFRSA-N
MW595.70 g/mol
LogP2.85
Rot. Bonds8

About methyl 3-[4-[(2S)-2-[[2-amino-4-(4-methylpiperazin-1-yl)quinazoline-7-carbonyl]amino]-3-(dimethylamino)-3-oxopropyl]phenyl]benzoate

methyl 3-[4-[(2S)-2-[[2-amino-4-(4-methylpiperazin-1-yl)quinazoline-7-carbonyl]amino]-3-(dimethylamino)-3-oxopropyl]phenyl]benzoate (PubChem CID 59496565) has the molecular formula C33H37N7O4 and a molecular weight of 595.70 g/mol. Its IUPAC name is methyl 3-[4-[(2S)-2-[[2-amino-4-(4-methylpiperazin-1-yl)quinazoline-7-carbonyl]amino]-3-(dimethylamino)-3-oxopropyl]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[4-[(2S)-2-[[2-amino-4-(4-methylpiperazin-1-yl)quinazoline-7-carbonyl]amino]-3-(dimethylamino)-3-oxopropyl]phenyl]benzoate
PubChem CID59496565
Molecular FormulaC33H37N7O4
Molecular Weight595.70 g/mol
Exact Mass595.29
IUPAC Namemethyl 3-[4-[(2S)-2-[[2-amino-4-(4-methylpiperazin-1-yl)quinazoline-7-carbonyl]amino]-3-(dimethylamino)-3-oxopropyl]phenyl]benzoate
SMILESCOC(=O)c1cccc(-c2ccc(C[C@H](NC(=O)c3ccc4c(N5CCN(C)CC5)nc(N)nc4c3)C(=O)N(C)C)cc2)c1
InChIInChI=1S/C33H37N7O4/c1-38(2)31(42)28(18-21-8-10-22(11-9-21)23-6-5-7-25(19-23)32(43)44-4)35-30(41)24-12-13-26-27(20-24)36-33(34)37-29(26)40-16-14-39(3)15-17-40/h5-13,19-20,28H,14-18H2,1-4H3,(H,35,41)(H2,34,36,37)/t28-/m0/s1
InChIKeyTZQSWIRODHKKGR-NDEPHWFRSA-N
XLogP2.85
TPSA133.99 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.70
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[(2S)-2-[[2-amino-4-(4-methylpiperazin-1-yl)quinazoline-7-carbonyl]amino]-3-(dimethylamino)-3-oxopropyl]phenyl]benzoate?
The IUPAC name of methyl 3-[4-[(2S)-2-[[2-amino-4-(4-methylpiperazin-1-yl)quinazoline-7-carbonyl]amino]-3-(dimethylamino)-3-oxopropyl]phenyl]benzoate (CID 59496565) is methyl 3-[4-[(2S)-2-[[2-amino-4-(4-methylpiperazin-1-yl)quinazoline-7-carbonyl]amino]-3-(dimethylamino)-3-oxopropyl]phenyl]benzoate.
What is the SMILES notation for methyl 3-[4-[(2S)-2-[[2-amino-4-(4-methylpiperazin-1-yl)quinazoline-7-carbonyl]amino]-3-(dimethylamino)-3-oxopropyl]phenyl]benzoate?
The canonical SMILES for methyl 3-[4-[(2S)-2-[[2-amino-4-(4-methylpiperazin-1-yl)quinazoline-7-carbonyl]amino]-3-(dimethylamino)-3-oxopropyl]phenyl]benzoate is COC(=O)c1cccc(-c2ccc(C[C@H](NC(=O)c3ccc4c(N5CCN(C)CC5)nc(N)nc4c3)C(=O)N(C)C)cc2)c1.
What is the InChIKey of methyl 3-[4-[(2S)-2-[[2-amino-4-(4-methylpiperazin-1-yl)quinazoline-7-carbonyl]amino]-3-(dimethylamino)-3-oxopropyl]phenyl]benzoate?
The InChIKey is TZQSWIRODHKKGR-NDEPHWFRSA-N. The full InChI is InChI=1S/C33H37N7O4/c1-38(2)31(42)28(18-21-8-10-22(11-9-21)23-6-5-7-25(19-23)32(43)44-4)35-30(41)24-12-13-26-27(20-24)36-33(34)37-29(26)40-16-14-39(3)15-17-40/h5-13,19-20,28H,14-18H2,1-4H3,(H,35,41)(H2,34,36,37)/t28-/m0/s1.
What are the key properties of methyl 3-[4-[(2S)-2-[[2-amino-4-(4-methylpiperazin-1-yl)quinazoline-7-carbonyl]amino]-3-(dimethylamino)-3-oxopropyl]phenyl]benzoate?
methyl 3-[4-[(2S)-2-[[2-amino-4-(4-methylpiperazin-1-yl)quinazoline-7-carbonyl]amino]-3-(dimethylamino)-3-oxopropyl]phenyl]benzoate has a molecular weight of 595.70 g/mol, XLogP of 2.85, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[(2S)-2-[[2-amino-4-(4-methylpiperazin-1-yl)quinazoline-7-carbonyl]amino]-3-(dimethylamino)-3-oxopropyl]phenyl]benzoate is sourced from PubChem (CID 59496565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).