[3-[(2S)-2-[[6-[5-(ethylcarbamoyl)-2-methylphenyl]quinazolin-2-yl]amino]propyl]phenyl]methylcarbamic acid

C29H31N5O3 — CID 69467559

IUPAC[3-[(2S)-2-[[6-[5-(ethylcarbamoyl)-2-methylphenyl]quinazolin-2-yl]amino]propyl]phenyl]methylcarbamic acid
SMILESCCNC(=O)c1ccc(C)c(-c2ccc3nc(N[C@@H](C)Cc4cccc(CNC(=O)O)c4)ncc3c2)c1
InChIInChI=1S/C29H31N5O3/c1-4-30-27(35)23-9-8-18(2)25(15-23)22-10-11-26-24(14-22)17-31-28(34-26)33-19(3)12-20-6-5-7-21(13-20)16-32-29(36)37/h5-11,13-15,17,19,32H,4,12,16H2,1-3H3,(H,30,35)(H,36,37)(H,31,33,34)/t19-/m0/s1
InChIKeyILRZNHPRAZEHON-IBGZPJMESA-N
MW497.60 g/mol
LogP5.17
Rot. Bonds9

About [3-[(2S)-2-[[6-[5-(ethylcarbamoyl)-2-methylphenyl]quinazolin-2-yl]amino]propyl]phenyl]methylcarbamic acid

[3-[(2S)-2-[[6-[5-(ethylcarbamoyl)-2-methylphenyl]quinazolin-2-yl]amino]propyl]phenyl]methylcarbamic acid (PubChem CID 69467559) has the molecular formula C29H31N5O3 and a molecular weight of 497.60 g/mol. Its IUPAC name is [3-[(2S)-2-[[6-[5-(ethylcarbamoyl)-2-methylphenyl]quinazolin-2-yl]amino]propyl]phenyl]methylcarbamic acid.

Molecular Properties

Compound Name[3-[(2S)-2-[[6-[5-(ethylcarbamoyl)-2-methylphenyl]quinazolin-2-yl]amino]propyl]phenyl]methylcarbamic acid
PubChem CID69467559
Molecular FormulaC29H31N5O3
Molecular Weight497.60 g/mol
Exact Mass497.24
IUPAC Name[3-[(2S)-2-[[6-[5-(ethylcarbamoyl)-2-methylphenyl]quinazolin-2-yl]amino]propyl]phenyl]methylcarbamic acid
SMILESCCNC(=O)c1ccc(C)c(-c2ccc3nc(N[C@@H](C)Cc4cccc(CNC(=O)O)c4)ncc3c2)c1
InChIInChI=1S/C29H31N5O3/c1-4-30-27(35)23-9-8-18(2)25(15-23)22-10-11-26-24(14-22)17-31-28(34-26)33-19(3)12-20-6-5-7-21(13-20)16-32-29(36)37/h5-11,13-15,17,19,32H,4,12,16H2,1-3H3,(H,30,35)(H,36,37)(H,31,33,34)/t19-/m0/s1
InChIKeyILRZNHPRAZEHON-IBGZPJMESA-N
XLogP5.17
TPSA116.24 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.60
LogP ≤ 55.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-[(2S)-2-[[6-[5-(ethylcarbamoyl)-2-methylphenyl]quinazolin-2-yl]amino]propyl]phenyl]methylcarbamic acid?
The IUPAC name of [3-[(2S)-2-[[6-[5-(ethylcarbamoyl)-2-methylphenyl]quinazolin-2-yl]amino]propyl]phenyl]methylcarbamic acid (CID 69467559) is [3-[(2S)-2-[[6-[5-(ethylcarbamoyl)-2-methylphenyl]quinazolin-2-yl]amino]propyl]phenyl]methylcarbamic acid.
What is the SMILES notation for [3-[(2S)-2-[[6-[5-(ethylcarbamoyl)-2-methylphenyl]quinazolin-2-yl]amino]propyl]phenyl]methylcarbamic acid?
The canonical SMILES for [3-[(2S)-2-[[6-[5-(ethylcarbamoyl)-2-methylphenyl]quinazolin-2-yl]amino]propyl]phenyl]methylcarbamic acid is CCNC(=O)c1ccc(C)c(-c2ccc3nc(N[C@@H](C)Cc4cccc(CNC(=O)O)c4)ncc3c2)c1.
What is the InChIKey of [3-[(2S)-2-[[6-[5-(ethylcarbamoyl)-2-methylphenyl]quinazolin-2-yl]amino]propyl]phenyl]methylcarbamic acid?
The InChIKey is ILRZNHPRAZEHON-IBGZPJMESA-N. The full InChI is InChI=1S/C29H31N5O3/c1-4-30-27(35)23-9-8-18(2)25(15-23)22-10-11-26-24(14-22)17-31-28(34-26)33-19(3)12-20-6-5-7-21(13-20)16-32-29(36)37/h5-11,13-15,17,19,32H,4,12,16H2,1-3H3,(H,30,35)(H,36,37)(H,31,33,34)/t19-/m0/s1.
What are the key properties of [3-[(2S)-2-[[6-[5-(ethylcarbamoyl)-2-methylphenyl]quinazolin-2-yl]amino]propyl]phenyl]methylcarbamic acid?
[3-[(2S)-2-[[6-[5-(ethylcarbamoyl)-2-methylphenyl]quinazolin-2-yl]amino]propyl]phenyl]methylcarbamic acid has a molecular weight of 497.60 g/mol, XLogP of 5.17, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2S)-2-[[6-[5-(ethylcarbamoyl)-2-methylphenyl]quinazolin-2-yl]amino]propyl]phenyl]methylcarbamic acid is sourced from PubChem (CID 69467559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).