4-amino-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3-fluorobenzamide

C25H24ClFN6O — CID 118025493

IUPAC4-amino-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3-fluorobenzamide
SMILESNc1ccc(C(=O)N[C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1F
InChIInChI=1S/C25H24ClFN6O/c26-19-13-30-25(33-23(19)18-12-29-22-7-2-1-6-17(18)22)32-16-5-3-4-15(11-16)31-24(34)14-8-9-21(28)20(27)10-14/h1-2,6-10,12-13,15-16,29H,3-5,11,28H2,(H,31,34)(H,30,32,33)/t15-,16+/m0/s1
InChIKeyXYZRFWKCDOZAGP-JKSUJKDBSA-N
MW478.96 g/mol
LogP5.15
Rot. Bonds5

About 4-amino-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3-fluorobenzamide

4-amino-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3-fluorobenzamide (PubChem CID 118025493) has the molecular formula C25H24ClFN6O and a molecular weight of 478.96 g/mol. Its IUPAC name is 4-amino-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3-fluorobenzamide.

Molecular Properties

Compound Name4-amino-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3-fluorobenzamide
PubChem CID118025493
Molecular FormulaC25H24ClFN6O
Molecular Weight478.96 g/mol
Exact Mass478.17
IUPAC Name4-amino-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3-fluorobenzamide
SMILESNc1ccc(C(=O)N[C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1F
InChIInChI=1S/C25H24ClFN6O/c26-19-13-30-25(33-23(19)18-12-29-22-7-2-1-6-17(18)22)32-16-5-3-4-15(11-16)31-24(34)14-8-9-21(28)20(27)10-14/h1-2,6-10,12-13,15-16,29H,3-5,11,28H2,(H,31,34)(H,30,32,33)/t15-,16+/m0/s1
InChIKeyXYZRFWKCDOZAGP-JKSUJKDBSA-N
XLogP5.15
TPSA108.72 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.96
LogP ≤ 55.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3-fluorobenzamide?
The IUPAC name of 4-amino-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3-fluorobenzamide (CID 118025493) is 4-amino-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3-fluorobenzamide.
What is the SMILES notation for 4-amino-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3-fluorobenzamide?
The canonical SMILES for 4-amino-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3-fluorobenzamide is Nc1ccc(C(=O)N[C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1F.
What is the InChIKey of 4-amino-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3-fluorobenzamide?
The InChIKey is XYZRFWKCDOZAGP-JKSUJKDBSA-N. The full InChI is InChI=1S/C25H24ClFN6O/c26-19-13-30-25(33-23(19)18-12-29-22-7-2-1-6-17(18)22)32-16-5-3-4-15(11-16)31-24(34)14-8-9-21(28)20(27)10-14/h1-2,6-10,12-13,15-16,29H,3-5,11,28H2,(H,31,34)(H,30,32,33)/t15-,16+/m0/s1.
What are the key properties of 4-amino-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3-fluorobenzamide?
4-amino-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3-fluorobenzamide has a molecular weight of 478.96 g/mol, XLogP of 5.15, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-3-fluorobenzamide is sourced from PubChem (CID 118025493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).