4-amino-N-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]-5-fluorocyclohexyl]benzamide

C31H28ClFN6O3S — CID 121284469

IUPAC4-amino-N-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]-5-fluorocyclohexyl]benzamide
SMILESNc1ccc(C(=O)NC2CC(F)CC(Nc3ncc(Cl)c(-c4cn(S(=O)(=O)c5ccccc5)c5ccccc45)n3)C2)cc1
InChIInChI=1S/C31H28ClFN6O3S/c32-27-17-35-31(37-23-15-20(33)14-22(16-23)36-30(40)19-10-12-21(34)13-11-19)38-29(27)26-18-39(28-9-5-4-8-25(26)28)43(41,42)24-6-2-1-3-7-24/h1-13,17-18,20,22-23H,14-16,34H2,(H,36,40)(H,35,37,38)
InChIKeyVEMLUWQXTXRSPZ-UHFFFAOYSA-N
MW619.12 g/mol
LogP5.67
Rot. Bonds7

About 4-amino-N-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]-5-fluorocyclohexyl]benzamide

4-amino-N-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]-5-fluorocyclohexyl]benzamide (PubChem CID 121284469) has the molecular formula C31H28ClFN6O3S and a molecular weight of 619.12 g/mol. Its IUPAC name is 4-amino-N-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]-5-fluorocyclohexyl]benzamide.

Molecular Properties

Compound Name4-amino-N-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]-5-fluorocyclohexyl]benzamide
PubChem CID121284469
Molecular FormulaC31H28ClFN6O3S
Molecular Weight619.12 g/mol
Exact Mass618.16
IUPAC Name4-amino-N-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]-5-fluorocyclohexyl]benzamide
SMILESNc1ccc(C(=O)NC2CC(F)CC(Nc3ncc(Cl)c(-c4cn(S(=O)(=O)c5ccccc5)c5ccccc45)n3)C2)cc1
InChIInChI=1S/C31H28ClFN6O3S/c32-27-17-35-31(37-23-15-20(33)14-22(16-23)36-30(40)19-10-12-21(34)13-11-19)38-29(27)26-18-39(28-9-5-4-8-25(26)28)43(41,42)24-6-2-1-3-7-24/h1-13,17-18,20,22-23H,14-16,34H2,(H,36,40)(H,35,37,38)
InChIKeyVEMLUWQXTXRSPZ-UHFFFAOYSA-N
XLogP5.67
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 ≤ 55.67
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-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]-5-fluorocyclohexyl]benzamide?
The IUPAC name of 4-amino-N-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]-5-fluorocyclohexyl]benzamide (CID 121284469) is 4-amino-N-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]-5-fluorocyclohexyl]benzamide.
What is the SMILES notation for 4-amino-N-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]-5-fluorocyclohexyl]benzamide?
The canonical SMILES for 4-amino-N-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]-5-fluorocyclohexyl]benzamide is Nc1ccc(C(=O)NC2CC(F)CC(Nc3ncc(Cl)c(-c4cn(S(=O)(=O)c5ccccc5)c5ccccc45)n3)C2)cc1.
What is the InChIKey of 4-amino-N-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]-5-fluorocyclohexyl]benzamide?
The InChIKey is VEMLUWQXTXRSPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClFN6O3S/c32-27-17-35-31(37-23-15-20(33)14-22(16-23)36-30(40)19-10-12-21(34)13-11-19)38-29(27)26-18-39(28-9-5-4-8-25(26)28)43(41,42)24-6-2-1-3-7-24/h1-13,17-18,20,22-23H,14-16,34H2,(H,36,40)(H,35,37,38).
What are the key properties of 4-amino-N-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]-5-fluorocyclohexyl]benzamide?
4-amino-N-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]-5-fluorocyclohexyl]benzamide has a molecular weight of 619.12 g/mol, XLogP of 5.67, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[3-[[4-[1-(benzenesulfonyl)indol-3-yl]-5-chloropyrimidin-2-yl]amino]-5-fluorocyclohexyl]benzamide is sourced from PubChem (CID 121284469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).