4-[2-amino-6-(3-chloro-4-ethoxyphenyl)quinazolin-4-yl]-N-[(1R)-1-phenylethyl]piperazine-1-carboxamide

C29H31ClN6O2 — CID 110172275

IUPAC4-[2-amino-6-(3-chloro-4-ethoxyphenyl)quinazolin-4-yl]-N-[(1R)-1-phenylethyl]piperazine-1-carboxamide
SMILESCCOc1ccc(-c2ccc3nc(N)nc(N4CCN(C(=O)N[C@H](C)c5ccccc5)CC4)c3c2)cc1Cl
InChIInChI=1S/C29H31ClN6O2/c1-3-38-26-12-10-22(18-24(26)30)21-9-11-25-23(17-21)27(34-28(31)33-25)35-13-15-36(16-14-35)29(37)32-19(2)20-7-5-4-6-8-20/h4-12,17-19H,3,13-16H2,1-2H3,(H,32,37)(H2,31,33,34)/t19-/m1/s1
InChIKeyVXVFEPWWIKNZSI-LJQANCHMSA-N
MW531.06 g/mol
LogP5.52
Rot. Bonds6

About 4-[2-amino-6-(3-chloro-4-ethoxyphenyl)quinazolin-4-yl]-N-[(1R)-1-phenylethyl]piperazine-1-carboxamide

4-[2-amino-6-(3-chloro-4-ethoxyphenyl)quinazolin-4-yl]-N-[(1R)-1-phenylethyl]piperazine-1-carboxamide (PubChem CID 110172275) has the molecular formula C29H31ClN6O2 and a molecular weight of 531.06 g/mol. Its IUPAC name is 4-[2-amino-6-(3-chloro-4-ethoxyphenyl)quinazolin-4-yl]-N-[(1R)-1-phenylethyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[2-amino-6-(3-chloro-4-ethoxyphenyl)quinazolin-4-yl]-N-[(1R)-1-phenylethyl]piperazine-1-carboxamide
PubChem CID110172275
Molecular FormulaC29H31ClN6O2
Molecular Weight531.06 g/mol
Exact Mass530.22
IUPAC Name4-[2-amino-6-(3-chloro-4-ethoxyphenyl)quinazolin-4-yl]-N-[(1R)-1-phenylethyl]piperazine-1-carboxamide
SMILESCCOc1ccc(-c2ccc3nc(N)nc(N4CCN(C(=O)N[C@H](C)c5ccccc5)CC4)c3c2)cc1Cl
InChIInChI=1S/C29H31ClN6O2/c1-3-38-26-12-10-22(18-24(26)30)21-9-11-25-23(17-21)27(34-28(31)33-25)35-13-15-36(16-14-35)29(37)32-19(2)20-7-5-4-6-8-20/h4-12,17-19H,3,13-16H2,1-2H3,(H,32,37)(H2,31,33,34)/t19-/m1/s1
InChIKeyVXVFEPWWIKNZSI-LJQANCHMSA-N
XLogP5.52
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.06
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-6-(3-chloro-4-ethoxyphenyl)quinazolin-4-yl]-N-[(1R)-1-phenylethyl]piperazine-1-carboxamide?
The IUPAC name of 4-[2-amino-6-(3-chloro-4-ethoxyphenyl)quinazolin-4-yl]-N-[(1R)-1-phenylethyl]piperazine-1-carboxamide (CID 110172275) is 4-[2-amino-6-(3-chloro-4-ethoxyphenyl)quinazolin-4-yl]-N-[(1R)-1-phenylethyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[2-amino-6-(3-chloro-4-ethoxyphenyl)quinazolin-4-yl]-N-[(1R)-1-phenylethyl]piperazine-1-carboxamide?
The canonical SMILES for 4-[2-amino-6-(3-chloro-4-ethoxyphenyl)quinazolin-4-yl]-N-[(1R)-1-phenylethyl]piperazine-1-carboxamide is CCOc1ccc(-c2ccc3nc(N)nc(N4CCN(C(=O)N[C@H](C)c5ccccc5)CC4)c3c2)cc1Cl.
What is the InChIKey of 4-[2-amino-6-(3-chloro-4-ethoxyphenyl)quinazolin-4-yl]-N-[(1R)-1-phenylethyl]piperazine-1-carboxamide?
The InChIKey is VXVFEPWWIKNZSI-LJQANCHMSA-N. The full InChI is InChI=1S/C29H31ClN6O2/c1-3-38-26-12-10-22(18-24(26)30)21-9-11-25-23(17-21)27(34-28(31)33-25)35-13-15-36(16-14-35)29(37)32-19(2)20-7-5-4-6-8-20/h4-12,17-19H,3,13-16H2,1-2H3,(H,32,37)(H2,31,33,34)/t19-/m1/s1.
What are the key properties of 4-[2-amino-6-(3-chloro-4-ethoxyphenyl)quinazolin-4-yl]-N-[(1R)-1-phenylethyl]piperazine-1-carboxamide?
4-[2-amino-6-(3-chloro-4-ethoxyphenyl)quinazolin-4-yl]-N-[(1R)-1-phenylethyl]piperazine-1-carboxamide has a molecular weight of 531.06 g/mol, XLogP of 5.52, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-6-(3-chloro-4-ethoxyphenyl)quinazolin-4-yl]-N-[(1R)-1-phenylethyl]piperazine-1-carboxamide is sourced from PubChem (CID 110172275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).