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

C25H24ClFN6O — CID 121284459

IUPAC4-amino-N-[(1R,3S,5S)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-fluorocyclohexyl]benzamide
SMILESNc1ccc(C(=O)N[C@H]2C[C@@H](F)C[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1
InChIInChI=1S/C25H24ClFN6O/c26-21-13-30-25(33-23(21)20-12-29-22-4-2-1-3-19(20)22)32-18-10-15(27)9-17(11-18)31-24(34)14-5-7-16(28)8-6-14/h1-8,12-13,15,17-18,29H,9-11,28H2,(H,31,34)(H,30,32,33)/t15-,17+,18-/m1/s1
InChIKeyOMMPQSOXNDXTLF-BPQIPLTHSA-N
MW478.96 g/mol
LogP4.96
Rot. Bonds5

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

4-amino-N-[(1R,3S,5S)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-fluorocyclohexyl]benzamide (PubChem CID 121284459) has the molecular formula C25H24ClFN6O and a molecular weight of 478.96 g/mol. Its IUPAC name is 4-amino-N-[(1R,3S,5S)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-fluorocyclohexyl]benzamide.

Molecular Properties

Compound Name4-amino-N-[(1R,3S,5S)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-fluorocyclohexyl]benzamide
PubChem CID121284459
Molecular FormulaC25H24ClFN6O
Molecular Weight478.96 g/mol
Exact Mass478.17
IUPAC Name4-amino-N-[(1R,3S,5S)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-fluorocyclohexyl]benzamide
SMILESNc1ccc(C(=O)N[C@H]2C[C@@H](F)C[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1
InChIInChI=1S/C25H24ClFN6O/c26-21-13-30-25(33-23(21)20-12-29-22-4-2-1-3-19(20)22)32-18-10-15(27)9-17(11-18)31-24(34)14-5-7-16(28)8-6-14/h1-8,12-13,15,17-18,29H,9-11,28H2,(H,31,34)(H,30,32,33)/t15-,17+,18-/m1/s1
InChIKeyOMMPQSOXNDXTLF-BPQIPLTHSA-N
XLogP4.96
TPSA108.72 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.96
LogP ≤ 54.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-amino-N-[(1R,3S,5S)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-fluorocyclohexyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(1R,3S,5S)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-fluorocyclohexyl]benzamide?
The IUPAC name of 4-amino-N-[(1R,3S,5S)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-fluorocyclohexyl]benzamide (CID 121284459) is 4-amino-N-[(1R,3S,5S)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-fluorocyclohexyl]benzamide.
What is the SMILES notation for 4-amino-N-[(1R,3S,5S)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-fluorocyclohexyl]benzamide?
The canonical SMILES for 4-amino-N-[(1R,3S,5S)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-fluorocyclohexyl]benzamide is Nc1ccc(C(=O)N[C@H]2C[C@@H](F)C[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)cc1.
What is the InChIKey of 4-amino-N-[(1R,3S,5S)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-fluorocyclohexyl]benzamide?
The InChIKey is OMMPQSOXNDXTLF-BPQIPLTHSA-N. The full InChI is InChI=1S/C25H24ClFN6O/c26-21-13-30-25(33-23(21)20-12-29-22-4-2-1-3-19(20)22)32-18-10-15(27)9-17(11-18)31-24(34)14-5-7-16(28)8-6-14/h1-8,12-13,15,17-18,29H,9-11,28H2,(H,31,34)(H,30,32,33)/t15-,17+,18-/m1/s1.
What are the key properties of 4-amino-N-[(1R,3S,5S)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-fluorocyclohexyl]benzamide?
4-amino-N-[(1R,3S,5S)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-fluorocyclohexyl]benzamide has a molecular weight of 478.96 g/mol, XLogP of 4.96, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(1R,3S,5S)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-fluorocyclohexyl]benzamide is sourced from PubChem (CID 121284459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).