N-[(1S,2S)-2-[(4-cyano-3-fluorophenyl)carbamoylamino]cyclohexyl]-3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazoline-6-carboxamide

C30H33FN6O4 — CID 130221311

IUPACN-[(1S,2S)-2-[(4-cyano-3-fluorophenyl)carbamoylamino]cyclohexyl]-3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazoline-6-carboxamide
SMILESCC(C)n1c(=O)n(CC2CC2)c(=O)c2cc(C(=O)N[C@H]3CCCC[C@@H]3NC(=O)Nc3ccc(C#N)c(F)c3)ccc21
InChIInChI=1S/C30H33FN6O4/c1-17(2)37-26-12-10-19(13-22(26)28(39)36(30(37)41)16-18-7-8-18)27(38)34-24-5-3-4-6-25(24)35-29(40)33-21-11-9-20(15-32)23(31)14-21/h9-14,17-18,24-25H,3-8,16H2,1-2H3,(H,34,38)(H2,33,35,40)/t24-,25-/m0/s1
InChIKeyADWQGTYPLJYTGE-DQEYMECFSA-N
MW560.63 g/mol
LogP4.03
Rot. Bonds7

About N-[(1S,2S)-2-[(4-cyano-3-fluorophenyl)carbamoylamino]cyclohexyl]-3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazoline-6-carboxamide

N-[(1S,2S)-2-[(4-cyano-3-fluorophenyl)carbamoylamino]cyclohexyl]-3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazoline-6-carboxamide (PubChem CID 130221311) has the molecular formula C30H33FN6O4 and a molecular weight of 560.63 g/mol. Its IUPAC name is N-[(1S,2S)-2-[(4-cyano-3-fluorophenyl)carbamoylamino]cyclohexyl]-3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazoline-6-carboxamide.

Molecular Properties

Compound NameN-[(1S,2S)-2-[(4-cyano-3-fluorophenyl)carbamoylamino]cyclohexyl]-3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazoline-6-carboxamide
PubChem CID130221311
Molecular FormulaC30H33FN6O4
Molecular Weight560.63 g/mol
Exact Mass560.25
IUPAC NameN-[(1S,2S)-2-[(4-cyano-3-fluorophenyl)carbamoylamino]cyclohexyl]-3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazoline-6-carboxamide
SMILESCC(C)n1c(=O)n(CC2CC2)c(=O)c2cc(C(=O)N[C@H]3CCCC[C@@H]3NC(=O)Nc3ccc(C#N)c(F)c3)ccc21
InChIInChI=1S/C30H33FN6O4/c1-17(2)37-26-12-10-19(13-22(26)28(39)36(30(37)41)16-18-7-8-18)27(38)34-24-5-3-4-6-25(24)35-29(40)33-21-11-9-20(15-32)23(31)14-21/h9-14,17-18,24-25H,3-8,16H2,1-2H3,(H,34,38)(H2,33,35,40)/t24-,25-/m0/s1
InChIKeyADWQGTYPLJYTGE-DQEYMECFSA-N
XLogP4.03
TPSA138.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.63
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[(1S,2S)-2-[(4-cyano-3-fluorophenyl)carbamoylamino]cyclohexyl]-3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazoline-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-2-[(4-cyano-3-fluorophenyl)carbamoylamino]cyclohexyl]-3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazoline-6-carboxamide?
The IUPAC name of N-[(1S,2S)-2-[(4-cyano-3-fluorophenyl)carbamoylamino]cyclohexyl]-3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazoline-6-carboxamide (CID 130221311) is N-[(1S,2S)-2-[(4-cyano-3-fluorophenyl)carbamoylamino]cyclohexyl]-3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazoline-6-carboxamide.
What is the SMILES notation for N-[(1S,2S)-2-[(4-cyano-3-fluorophenyl)carbamoylamino]cyclohexyl]-3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazoline-6-carboxamide?
The canonical SMILES for N-[(1S,2S)-2-[(4-cyano-3-fluorophenyl)carbamoylamino]cyclohexyl]-3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazoline-6-carboxamide is CC(C)n1c(=O)n(CC2CC2)c(=O)c2cc(C(=O)N[C@H]3CCCC[C@@H]3NC(=O)Nc3ccc(C#N)c(F)c3)ccc21.
What is the InChIKey of N-[(1S,2S)-2-[(4-cyano-3-fluorophenyl)carbamoylamino]cyclohexyl]-3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazoline-6-carboxamide?
The InChIKey is ADWQGTYPLJYTGE-DQEYMECFSA-N. The full InChI is InChI=1S/C30H33FN6O4/c1-17(2)37-26-12-10-19(13-22(26)28(39)36(30(37)41)16-18-7-8-18)27(38)34-24-5-3-4-6-25(24)35-29(40)33-21-11-9-20(15-32)23(31)14-21/h9-14,17-18,24-25H,3-8,16H2,1-2H3,(H,34,38)(H2,33,35,40)/t24-,25-/m0/s1.
What are the key properties of N-[(1S,2S)-2-[(4-cyano-3-fluorophenyl)carbamoylamino]cyclohexyl]-3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazoline-6-carboxamide?
N-[(1S,2S)-2-[(4-cyano-3-fluorophenyl)carbamoylamino]cyclohexyl]-3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazoline-6-carboxamide has a molecular weight of 560.63 g/mol, XLogP of 4.03, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-2-[(4-cyano-3-fluorophenyl)carbamoylamino]cyclohexyl]-3-(cyclopropylmethyl)-2,4-dioxo-1-propan-2-ylquinazoline-6-carboxamide is sourced from PubChem (CID 130221311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).