N-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-2-(3-fluoro-4-phenylphenyl)propanamide

C27H32FN5O — CID 23026751

IUPACN-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-2-(3-fluoro-4-phenylphenyl)propanamide
SMILESCC(C(=O)NC1CCC(Nc2nccc(N(C)C)n2)CC1)c1ccc(-c2ccccc2)c(F)c1
InChIInChI=1S/C27H32FN5O/c1-18(20-9-14-23(24(28)17-20)19-7-5-4-6-8-19)26(34)30-21-10-12-22(13-11-21)31-27-29-16-15-25(32-27)33(2)3/h4-9,14-18,21-22H,10-13H2,1-3H3,(H,30,34)(H,29,31,32)
InChIKeyWUZPKSJPZWJGEP-UHFFFAOYSA-N
MW461.59 g/mol
LogP4.99
Rot. Bonds7

About N-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-2-(3-fluoro-4-phenylphenyl)propanamide

N-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-2-(3-fluoro-4-phenylphenyl)propanamide (PubChem CID 23026751) has the molecular formula C27H32FN5O and a molecular weight of 461.59 g/mol. Its IUPAC name is N-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-2-(3-fluoro-4-phenylphenyl)propanamide.

Molecular Properties

Compound NameN-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-2-(3-fluoro-4-phenylphenyl)propanamide
PubChem CID23026751
Molecular FormulaC27H32FN5O
Molecular Weight461.59 g/mol
Exact Mass461.26
IUPAC NameN-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-2-(3-fluoro-4-phenylphenyl)propanamide
SMILESCC(C(=O)NC1CCC(Nc2nccc(N(C)C)n2)CC1)c1ccc(-c2ccccc2)c(F)c1
InChIInChI=1S/C27H32FN5O/c1-18(20-9-14-23(24(28)17-20)19-7-5-4-6-8-19)26(34)30-21-10-12-22(13-11-21)31-27-29-16-15-25(32-27)33(2)3/h4-9,14-18,21-22H,10-13H2,1-3H3,(H,30,34)(H,29,31,32)
InChIKeyWUZPKSJPZWJGEP-UHFFFAOYSA-N
XLogP4.99
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.59
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-2-(3-fluoro-4-phenylphenyl)propanamide?
The IUPAC name of N-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-2-(3-fluoro-4-phenylphenyl)propanamide (CID 23026751) is N-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-2-(3-fluoro-4-phenylphenyl)propanamide.
What is the SMILES notation for N-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-2-(3-fluoro-4-phenylphenyl)propanamide?
The canonical SMILES for N-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-2-(3-fluoro-4-phenylphenyl)propanamide is CC(C(=O)NC1CCC(Nc2nccc(N(C)C)n2)CC1)c1ccc(-c2ccccc2)c(F)c1.
What is the InChIKey of N-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-2-(3-fluoro-4-phenylphenyl)propanamide?
The InChIKey is WUZPKSJPZWJGEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN5O/c1-18(20-9-14-23(24(28)17-20)19-7-5-4-6-8-19)26(34)30-21-10-12-22(13-11-21)31-27-29-16-15-25(32-27)33(2)3/h4-9,14-18,21-22H,10-13H2,1-3H3,(H,30,34)(H,29,31,32).
What are the key properties of N-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-2-(3-fluoro-4-phenylphenyl)propanamide?
N-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-2-(3-fluoro-4-phenylphenyl)propanamide has a molecular weight of 461.59 g/mol, XLogP of 4.99, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-(dimethylamino)pyrimidin-2-yl]amino]cyclohexyl]-2-(3-fluoro-4-phenylphenyl)propanamide is sourced from PubChem (CID 23026751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).