6-[2-[amino-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]amino]-5-chlorophenyl]-3-(2-methyl-2-phenyl-10-azabicyclo[7.3.1]trideca-1(13),9,11-trien-8-yl)pyrimidin-4-one;formamide

C33H35ClF3N7O2 — CID 145240891

IUPAC6-[2-[amino-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]amino]-5-chlorophenyl]-3-(2-methyl-2-phenyl-10-azabicyclo[7.3.1]trideca-1(13),9,11-trien-8-yl)pyrimidin-4-one;formamide
SMILESCC1(c2ccccc2)CCCCCC(n2cnc(-c3cc(Cl)ccc3N(N)/C=C(\N)C(F)(F)F)cc2=O)c2cc1ccn2.NC=O
InChIInChI=1S/C32H32ClF3N6O.CH3NO/c1-31(21-8-4-2-5-9-21)14-7-3-6-10-28(26-16-22(31)13-15-39-26)41-20-40-25(18-30(41)43)24-17-23(33)11-12-27(24)42(38)19-29(37)32(34,35)36;2-1-3/h2,4-5,8-9,11-13,15-20,28H,3,6-7,10,14,37-38H2,1H3;1H,(H2,2,3)/b29-19-;
InChIKeyFHWHCILLCRMXLC-QHLLOATRSA-N
MW654.14 g/mol
LogP5.96
Rot. Bonds5

About 6-[2-[amino-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]amino]-5-chlorophenyl]-3-(2-methyl-2-phenyl-10-azabicyclo[7.3.1]trideca-1(13),9,11-trien-8-yl)pyrimidin-4-one;formamide

6-[2-[amino-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]amino]-5-chlorophenyl]-3-(2-methyl-2-phenyl-10-azabicyclo[7.3.1]trideca-1(13),9,11-trien-8-yl)pyrimidin-4-one;formamide (PubChem CID 145240891) has the molecular formula C33H35ClF3N7O2 and a molecular weight of 654.14 g/mol. Its IUPAC name is 6-[2-[amino-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]amino]-5-chlorophenyl]-3-(2-methyl-2-phenyl-10-azabicyclo[7.3.1]trideca-1(13),9,11-trien-8-yl)pyrimidin-4-one;formamide.

Molecular Properties

Compound Name6-[2-[amino-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]amino]-5-chlorophenyl]-3-(2-methyl-2-phenyl-10-azabicyclo[7.3.1]trideca-1(13),9,11-trien-8-yl)pyrimidin-4-one;formamide
PubChem CID145240891
Molecular FormulaC33H35ClF3N7O2
Molecular Weight654.14 g/mol
Exact Mass653.25
IUPAC Name6-[2-[amino-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]amino]-5-chlorophenyl]-3-(2-methyl-2-phenyl-10-azabicyclo[7.3.1]trideca-1(13),9,11-trien-8-yl)pyrimidin-4-one;formamide
SMILESCC1(c2ccccc2)CCCCCC(n2cnc(-c3cc(Cl)ccc3N(N)/C=C(\N)C(F)(F)F)cc2=O)c2cc1ccn2.NC=O
InChIInChI=1S/C32H32ClF3N6O.CH3NO/c1-31(21-8-4-2-5-9-21)14-7-3-6-10-28(26-16-22(31)13-15-39-26)41-20-40-25(18-30(41)43)24-17-23(33)11-12-27(24)42(38)19-29(37)32(34,35)36;2-1-3/h2,4-5,8-9,11-13,15-20,28H,3,6-7,10,14,37-38H2,1H3;1H,(H2,2,3)/b29-19-;
InChIKeyFHWHCILLCRMXLC-QHLLOATRSA-N
XLogP5.96
TPSA146.15 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.14
LogP ≤ 55.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[amino-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]amino]-5-chlorophenyl]-3-(2-methyl-2-phenyl-10-azabicyclo[7.3.1]trideca-1(13),9,11-trien-8-yl)pyrimidin-4-one;formamide?
The IUPAC name of 6-[2-[amino-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]amino]-5-chlorophenyl]-3-(2-methyl-2-phenyl-10-azabicyclo[7.3.1]trideca-1(13),9,11-trien-8-yl)pyrimidin-4-one;formamide (CID 145240891) is 6-[2-[amino-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]amino]-5-chlorophenyl]-3-(2-methyl-2-phenyl-10-azabicyclo[7.3.1]trideca-1(13),9,11-trien-8-yl)pyrimidin-4-one;formamide.
What is the SMILES notation for 6-[2-[amino-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]amino]-5-chlorophenyl]-3-(2-methyl-2-phenyl-10-azabicyclo[7.3.1]trideca-1(13),9,11-trien-8-yl)pyrimidin-4-one;formamide?
The canonical SMILES for 6-[2-[amino-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]amino]-5-chlorophenyl]-3-(2-methyl-2-phenyl-10-azabicyclo[7.3.1]trideca-1(13),9,11-trien-8-yl)pyrimidin-4-one;formamide is CC1(c2ccccc2)CCCCCC(n2cnc(-c3cc(Cl)ccc3N(N)/C=C(\N)C(F)(F)F)cc2=O)c2cc1ccn2.NC=O.
What is the InChIKey of 6-[2-[amino-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]amino]-5-chlorophenyl]-3-(2-methyl-2-phenyl-10-azabicyclo[7.3.1]trideca-1(13),9,11-trien-8-yl)pyrimidin-4-one;formamide?
The InChIKey is FHWHCILLCRMXLC-QHLLOATRSA-N. The full InChI is InChI=1S/C32H32ClF3N6O.CH3NO/c1-31(21-8-4-2-5-9-21)14-7-3-6-10-28(26-16-22(31)13-15-39-26)41-20-40-25(18-30(41)43)24-17-23(33)11-12-27(24)42(38)19-29(37)32(34,35)36;2-1-3/h2,4-5,8-9,11-13,15-20,28H,3,6-7,10,14,37-38H2,1H3;1H,(H2,2,3)/b29-19-;.
What are the key properties of 6-[2-[amino-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]amino]-5-chlorophenyl]-3-(2-methyl-2-phenyl-10-azabicyclo[7.3.1]trideca-1(13),9,11-trien-8-yl)pyrimidin-4-one;formamide?
6-[2-[amino-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]amino]-5-chlorophenyl]-3-(2-methyl-2-phenyl-10-azabicyclo[7.3.1]trideca-1(13),9,11-trien-8-yl)pyrimidin-4-one;formamide has a molecular weight of 654.14 g/mol, XLogP of 5.96, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[amino-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]amino]-5-chlorophenyl]-3-(2-methyl-2-phenyl-10-azabicyclo[7.3.1]trideca-1(13),9,11-trien-8-yl)pyrimidin-4-one;formamide is sourced from PubChem (CID 145240891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).