4-amino-N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-3-fluorobenzamide

C31H28ClFN6O3S — CID 118025498

IUPAC4-amino-N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-3-fluorobenzamide
SMILESNc1ccc(C(=O)N[C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4cn(S(=O)(=O)c5ccccc5)c5ccccc45)n3)C2)cc1F
InChIInChI=1S/C31H28ClFN6O3S/c32-25-17-35-31(37-21-8-6-7-20(16-21)36-30(40)19-13-14-27(34)26(33)15-19)38-29(25)24-18-39(28-12-5-4-11-23(24)28)43(41,42)22-9-2-1-3-10-22/h1-5,9-15,17-18,20-21H,6-8,16,34H2,(H,36,40)(H,35,37,38)/t20-,21+/m0/s1
InChIKeyHMNPTQGRLKHZMO-LEWJYISDSA-N
MW619.12 g/mol
LogP5.86
Rot. Bonds7

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

4-amino-N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-3-fluorobenzamide (PubChem CID 118025498) has the molecular formula C31H28ClFN6O3S and a molecular weight of 619.12 g/mol. Its IUPAC name is 4-amino-N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-3-fluorobenzamide.

Molecular Properties

Compound Name4-amino-N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-3-fluorobenzamide
PubChem CID118025498
Molecular FormulaC31H28ClFN6O3S
Molecular Weight619.12 g/mol
Exact Mass618.16
IUPAC Name4-amino-N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-3-fluorobenzamide
SMILESNc1ccc(C(=O)N[C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4cn(S(=O)(=O)c5ccccc5)c5ccccc45)n3)C2)cc1F
InChIInChI=1S/C31H28ClFN6O3S/c32-25-17-35-31(37-21-8-6-7-20(16-21)36-30(40)19-13-14-27(34)26(33)15-19)38-29(25)24-18-39(28-12-5-4-11-23(24)28)43(41,42)22-9-2-1-3-10-22/h1-5,9-15,17-18,20-21H,6-8,16,34H2,(H,36,40)(H,35,37,38)/t20-,21+/m0/s1
InChIKeyHMNPTQGRLKHZMO-LEWJYISDSA-N
XLogP5.86
TPSA132.00 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.12
LogP ≤ 55.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-3-fluorobenzamide?
The IUPAC name of 4-amino-N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-3-fluorobenzamide (CID 118025498) is 4-amino-N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-3-fluorobenzamide.
What is the SMILES notation for 4-amino-N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-3-fluorobenzamide?
The canonical SMILES for 4-amino-N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-3-fluorobenzamide is Nc1ccc(C(=O)N[C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4cn(S(=O)(=O)c5ccccc5)c5ccccc45)n3)C2)cc1F.
What is the InChIKey of 4-amino-N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-3-fluorobenzamide?
The InChIKey is HMNPTQGRLKHZMO-LEWJYISDSA-N. The full InChI is InChI=1S/C31H28ClFN6O3S/c32-25-17-35-31(37-21-8-6-7-20(16-21)36-30(40)19-13-14-27(34)26(33)15-19)38-29(25)24-18-39(28-12-5-4-11-23(24)28)43(41,42)22-9-2-1-3-10-22/h1-5,9-15,17-18,20-21H,6-8,16,34H2,(H,36,40)(H,35,37,38)/t20-,21+/m0/s1.
What are the key properties of 4-amino-N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-3-fluorobenzamide?
4-amino-N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-3-fluorobenzamide has a molecular weight of 619.12 g/mol, XLogP of 5.86, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(1S,3R)-3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]cyclohexyl]-3-fluorobenzamide is sourced from PubChem (CID 118025498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).