N-[4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]-2-(dimethylamino)acetamide

C27H32ClFN6O — CID 66936913

IUPACN-[4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]-2-(dimethylamino)acetamide
SMILESCN(C)CC(=O)NC1CCC(Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)CC1
InChIInChI=1S/C27H32ClFN6O/c1-35(2)17-27(36)33-21-11-9-20(10-12-21)32-26-14-22(23(28)16-31-26)24-7-4-8-25(34-24)30-15-18-5-3-6-19(29)13-18/h3-8,13-14,16,20-21H,9-12,15,17H2,1-2H3,(H,30,34)(H,31,32)(H,33,36)
InChIKeyRAUVMPWJQFAQSW-UHFFFAOYSA-N
MW511.05 g/mol
LogP4.95
Rot. Bonds9

About N-[4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]-2-(dimethylamino)acetamide

N-[4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]-2-(dimethylamino)acetamide (PubChem CID 66936913) has the molecular formula C27H32ClFN6O and a molecular weight of 511.05 g/mol. Its IUPAC name is N-[4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]-2-(dimethylamino)acetamide.

Molecular Properties

Compound NameN-[4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]-2-(dimethylamino)acetamide
PubChem CID66936913
Molecular FormulaC27H32ClFN6O
Molecular Weight511.05 g/mol
Exact Mass510.23
IUPAC NameN-[4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]-2-(dimethylamino)acetamide
SMILESCN(C)CC(=O)NC1CCC(Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)CC1
InChIInChI=1S/C27H32ClFN6O/c1-35(2)17-27(36)33-21-11-9-20(10-12-21)32-26-14-22(23(28)16-31-26)24-7-4-8-25(34-24)30-15-18-5-3-6-19(29)13-18/h3-8,13-14,16,20-21H,9-12,15,17H2,1-2H3,(H,30,34)(H,31,32)(H,33,36)
InChIKeyRAUVMPWJQFAQSW-UHFFFAOYSA-N
XLogP4.95
TPSA82.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.05
LogP ≤ 54.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]-2-(dimethylamino)acetamide?
The IUPAC name of N-[4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]-2-(dimethylamino)acetamide (CID 66936913) is N-[4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]-2-(dimethylamino)acetamide.
What is the SMILES notation for N-[4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]-2-(dimethylamino)acetamide?
The canonical SMILES for N-[4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]-2-(dimethylamino)acetamide is CN(C)CC(=O)NC1CCC(Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)CC1.
What is the InChIKey of N-[4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]-2-(dimethylamino)acetamide?
The InChIKey is RAUVMPWJQFAQSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClFN6O/c1-35(2)17-27(36)33-21-11-9-20(10-12-21)32-26-14-22(23(28)16-31-26)24-7-4-8-25(34-24)30-15-18-5-3-6-19(29)13-18/h3-8,13-14,16,20-21H,9-12,15,17H2,1-2H3,(H,30,34)(H,31,32)(H,33,36).
What are the key properties of N-[4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]-2-(dimethylamino)acetamide?
N-[4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]-2-(dimethylamino)acetamide has a molecular weight of 511.05 g/mol, XLogP of 4.95, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]-2-(dimethylamino)acetamide is sourced from PubChem (CID 66936913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).