N-[4-[[5-cyano-4-[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-ethylpyrimidin-5-yl)pyrimidin-2-yl]-3-phenylpropanamide

C34H37FN10O2 — CID 166857171

IUPACN-[4-[[5-cyano-4-[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-ethylpyrimidin-5-yl)pyrimidin-2-yl]-3-phenylpropanamide
SMILESCCc1ncc(-c2cnc(N(C(=O)CCc3ccccc3)C3CCC(Nc4ncc(C#N)c(N5CC(F)(CO)C5)n4)CC3)nc2)cn1
InChIInChI=1S/C34H37FN10O2/c1-2-29-37-16-25(17-38-29)26-18-40-33(41-19-26)45(30(47)13-8-23-6-4-3-5-7-23)28-11-9-27(10-12-28)42-32-39-15-24(14-36)31(43-32)44-20-34(35,21-44)22-46/h3-7,15-19,27-28,46H,2,8-13,20-22H2,1H3,(H,39,42,43)
InChIKeyQANYLSXWUAKPSB-UHFFFAOYSA-N
MW636.74 g/mol
LogP4.07
Rot. Bonds11

About N-[4-[[5-cyano-4-[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-ethylpyrimidin-5-yl)pyrimidin-2-yl]-3-phenylpropanamide

N-[4-[[5-cyano-4-[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-ethylpyrimidin-5-yl)pyrimidin-2-yl]-3-phenylpropanamide (PubChem CID 166857171) has the molecular formula C34H37FN10O2 and a molecular weight of 636.74 g/mol. Its IUPAC name is N-[4-[[5-cyano-4-[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-ethylpyrimidin-5-yl)pyrimidin-2-yl]-3-phenylpropanamide.

Molecular Properties

Compound NameN-[4-[[5-cyano-4-[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-ethylpyrimidin-5-yl)pyrimidin-2-yl]-3-phenylpropanamide
PubChem CID166857171
Molecular FormulaC34H37FN10O2
Molecular Weight636.74 g/mol
Exact Mass636.31
IUPAC NameN-[4-[[5-cyano-4-[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-ethylpyrimidin-5-yl)pyrimidin-2-yl]-3-phenylpropanamide
SMILESCCc1ncc(-c2cnc(N(C(=O)CCc3ccccc3)C3CCC(Nc4ncc(C#N)c(N5CC(F)(CO)C5)n4)CC3)nc2)cn1
InChIInChI=1S/C34H37FN10O2/c1-2-29-37-16-25(17-38-29)26-18-40-33(41-19-26)45(30(47)13-8-23-6-4-3-5-7-23)28-11-9-27(10-12-28)42-32-39-15-24(14-36)31(43-32)44-20-34(35,21-44)22-46/h3-7,15-19,27-28,46H,2,8-13,20-22H2,1H3,(H,39,42,43)
InChIKeyQANYLSXWUAKPSB-UHFFFAOYSA-N
XLogP4.07
TPSA156.94 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.74
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze N-[4-[[5-cyano-4-[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-ethylpyrimidin-5-yl)pyrimidin-2-yl]-3-phenylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[5-cyano-4-[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-ethylpyrimidin-5-yl)pyrimidin-2-yl]-3-phenylpropanamide?
The IUPAC name of N-[4-[[5-cyano-4-[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-ethylpyrimidin-5-yl)pyrimidin-2-yl]-3-phenylpropanamide (CID 166857171) is N-[4-[[5-cyano-4-[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-ethylpyrimidin-5-yl)pyrimidin-2-yl]-3-phenylpropanamide.
What is the SMILES notation for N-[4-[[5-cyano-4-[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-ethylpyrimidin-5-yl)pyrimidin-2-yl]-3-phenylpropanamide?
The canonical SMILES for N-[4-[[5-cyano-4-[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-ethylpyrimidin-5-yl)pyrimidin-2-yl]-3-phenylpropanamide is CCc1ncc(-c2cnc(N(C(=O)CCc3ccccc3)C3CCC(Nc4ncc(C#N)c(N5CC(F)(CO)C5)n4)CC3)nc2)cn1.
What is the InChIKey of N-[4-[[5-cyano-4-[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-ethylpyrimidin-5-yl)pyrimidin-2-yl]-3-phenylpropanamide?
The InChIKey is QANYLSXWUAKPSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37FN10O2/c1-2-29-37-16-25(17-38-29)26-18-40-33(41-19-26)45(30(47)13-8-23-6-4-3-5-7-23)28-11-9-27(10-12-28)42-32-39-15-24(14-36)31(43-32)44-20-34(35,21-44)22-46/h3-7,15-19,27-28,46H,2,8-13,20-22H2,1H3,(H,39,42,43).
What are the key properties of N-[4-[[5-cyano-4-[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-ethylpyrimidin-5-yl)pyrimidin-2-yl]-3-phenylpropanamide?
N-[4-[[5-cyano-4-[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-ethylpyrimidin-5-yl)pyrimidin-2-yl]-3-phenylpropanamide has a molecular weight of 636.74 g/mol, XLogP of 4.07, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[5-cyano-4-[3-fluoro-3-(hydroxymethyl)azetidin-1-yl]pyrimidin-2-yl]amino]cyclohexyl]-N-[5-(2-ethylpyrimidin-5-yl)pyrimidin-2-yl]-3-phenylpropanamide is sourced from PubChem (CID 166857171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).