N-[4-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-2-morpholin-4-ylpyrimidine-5-carboxamide

C29H37FN6O3 — CID 25206376

IUPACN-[4-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-2-morpholin-4-ylpyrimidine-5-carboxamide
SMILESO=C(NC1CCC(CCN2CCC(c3noc4cc(F)ccc34)CC2)CC1)c1cnc(N2CCOCC2)nc1
InChIInChI=1S/C29H37FN6O3/c30-23-3-6-25-26(17-23)39-34-27(25)21-8-11-35(12-9-21)10-7-20-1-4-24(5-2-20)33-28(37)22-18-31-29(32-19-22)36-13-15-38-16-14-36/h3,6,17-21,24H,1-2,4-5,7-16H2,(H,33,37)
InChIKeyXVKCBMHQXDTJBS-UHFFFAOYSA-N
MW536.65 g/mol
LogP4.15
Rot. Bonds7

About N-[4-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-2-morpholin-4-ylpyrimidine-5-carboxamide

N-[4-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-2-morpholin-4-ylpyrimidine-5-carboxamide (PubChem CID 25206376) has the molecular formula C29H37FN6O3 and a molecular weight of 536.65 g/mol. Its IUPAC name is N-[4-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-2-morpholin-4-ylpyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[4-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-2-morpholin-4-ylpyrimidine-5-carboxamide
PubChem CID25206376
Molecular FormulaC29H37FN6O3
Molecular Weight536.65 g/mol
Exact Mass536.29
IUPAC NameN-[4-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-2-morpholin-4-ylpyrimidine-5-carboxamide
SMILESO=C(NC1CCC(CCN2CCC(c3noc4cc(F)ccc34)CC2)CC1)c1cnc(N2CCOCC2)nc1
InChIInChI=1S/C29H37FN6O3/c30-23-3-6-25-26(17-23)39-34-27(25)21-8-11-35(12-9-21)10-7-20-1-4-24(5-2-20)33-28(37)22-18-31-29(32-19-22)36-13-15-38-16-14-36/h3,6,17-21,24H,1-2,4-5,7-16H2,(H,33,37)
InChIKeyXVKCBMHQXDTJBS-UHFFFAOYSA-N
XLogP4.15
TPSA96.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.65
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-2-morpholin-4-ylpyrimidine-5-carboxamide?
The IUPAC name of N-[4-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-2-morpholin-4-ylpyrimidine-5-carboxamide (CID 25206376) is N-[4-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-2-morpholin-4-ylpyrimidine-5-carboxamide.
What is the SMILES notation for N-[4-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-2-morpholin-4-ylpyrimidine-5-carboxamide?
The canonical SMILES for N-[4-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-2-morpholin-4-ylpyrimidine-5-carboxamide is O=C(NC1CCC(CCN2CCC(c3noc4cc(F)ccc34)CC2)CC1)c1cnc(N2CCOCC2)nc1.
What is the InChIKey of N-[4-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-2-morpholin-4-ylpyrimidine-5-carboxamide?
The InChIKey is XVKCBMHQXDTJBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37FN6O3/c30-23-3-6-25-26(17-23)39-34-27(25)21-8-11-35(12-9-21)10-7-20-1-4-24(5-2-20)33-28(37)22-18-31-29(32-19-22)36-13-15-38-16-14-36/h3,6,17-21,24H,1-2,4-5,7-16H2,(H,33,37).
What are the key properties of N-[4-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-2-morpholin-4-ylpyrimidine-5-carboxamide?
N-[4-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-2-morpholin-4-ylpyrimidine-5-carboxamide has a molecular weight of 536.65 g/mol, XLogP of 4.15, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]cyclohexyl]-2-morpholin-4-ylpyrimidine-5-carboxamide is sourced from PubChem (CID 25206376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).