4-[[4-fluoro-1-[(3-methoxy-2-pyridinyl)methyl]piperidin-4-yl]methylamino]-N-methyl-2-(oxan-3-ylmethylamino)pyrimidine-5-carboxamide

C25H36FN7O3 — CID 166395595

IUPAC4-[[4-fluoro-1-[(3-methoxy-2-pyridinyl)methyl]piperidin-4-yl]methylamino]-N-methyl-2-(oxan-3-ylmethylamino)pyrimidine-5-carboxamide
SMILESCNC(=O)c1cnc(NCC2CCCOC2)nc1NCC1(F)CCN(Cc2ncccc2OC)CC1
InChIInChI=1S/C25H36FN7O3/c1-27-23(34)19-14-30-24(29-13-18-5-4-12-36-16-18)32-22(19)31-17-25(26)7-10-33(11-8-25)15-20-21(35-2)6-3-9-28-20/h3,6,9,14,18H,4-5,7-8,10-13,15-17H2,1-2H3,(H,27,34)(H2,29,30,31,32)
InChIKeyFRUMKQQNGLYLLS-UHFFFAOYSA-N
MW501.61 g/mol
LogP2.49
Rot. Bonds10

About 4-[[4-fluoro-1-[(3-methoxy-2-pyridinyl)methyl]piperidin-4-yl]methylamino]-N-methyl-2-(oxan-3-ylmethylamino)pyrimidine-5-carboxamide

4-[[4-fluoro-1-[(3-methoxy-2-pyridinyl)methyl]piperidin-4-yl]methylamino]-N-methyl-2-(oxan-3-ylmethylamino)pyrimidine-5-carboxamide (PubChem CID 166395595) has the molecular formula C25H36FN7O3 and a molecular weight of 501.61 g/mol. Its IUPAC name is 4-[[4-fluoro-1-[(3-methoxy-2-pyridinyl)methyl]piperidin-4-yl]methylamino]-N-methyl-2-(oxan-3-ylmethylamino)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[[4-fluoro-1-[(3-methoxy-2-pyridinyl)methyl]piperidin-4-yl]methylamino]-N-methyl-2-(oxan-3-ylmethylamino)pyrimidine-5-carboxamide
PubChem CID166395595
Molecular FormulaC25H36FN7O3
Molecular Weight501.61 g/mol
Exact Mass501.29
IUPAC Name4-[[4-fluoro-1-[(3-methoxy-2-pyridinyl)methyl]piperidin-4-yl]methylamino]-N-methyl-2-(oxan-3-ylmethylamino)pyrimidine-5-carboxamide
SMILESCNC(=O)c1cnc(NCC2CCCOC2)nc1NCC1(F)CCN(Cc2ncccc2OC)CC1
InChIInChI=1S/C25H36FN7O3/c1-27-23(34)19-14-30-24(29-13-18-5-4-12-36-16-18)32-22(19)31-17-25(26)7-10-33(11-8-25)15-20-21(35-2)6-3-9-28-20/h3,6,9,14,18H,4-5,7-8,10-13,15-17H2,1-2H3,(H,27,34)(H2,29,30,31,32)
InChIKeyFRUMKQQNGLYLLS-UHFFFAOYSA-N
XLogP2.49
TPSA113.53 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.61
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-fluoro-1-[(3-methoxy-2-pyridinyl)methyl]piperidin-4-yl]methylamino]-N-methyl-2-(oxan-3-ylmethylamino)pyrimidine-5-carboxamide?
The IUPAC name of 4-[[4-fluoro-1-[(3-methoxy-2-pyridinyl)methyl]piperidin-4-yl]methylamino]-N-methyl-2-(oxan-3-ylmethylamino)pyrimidine-5-carboxamide (CID 166395595) is 4-[[4-fluoro-1-[(3-methoxy-2-pyridinyl)methyl]piperidin-4-yl]methylamino]-N-methyl-2-(oxan-3-ylmethylamino)pyrimidine-5-carboxamide.
What is the SMILES notation for 4-[[4-fluoro-1-[(3-methoxy-2-pyridinyl)methyl]piperidin-4-yl]methylamino]-N-methyl-2-(oxan-3-ylmethylamino)pyrimidine-5-carboxamide?
The canonical SMILES for 4-[[4-fluoro-1-[(3-methoxy-2-pyridinyl)methyl]piperidin-4-yl]methylamino]-N-methyl-2-(oxan-3-ylmethylamino)pyrimidine-5-carboxamide is CNC(=O)c1cnc(NCC2CCCOC2)nc1NCC1(F)CCN(Cc2ncccc2OC)CC1.
What is the InChIKey of 4-[[4-fluoro-1-[(3-methoxy-2-pyridinyl)methyl]piperidin-4-yl]methylamino]-N-methyl-2-(oxan-3-ylmethylamino)pyrimidine-5-carboxamide?
The InChIKey is FRUMKQQNGLYLLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36FN7O3/c1-27-23(34)19-14-30-24(29-13-18-5-4-12-36-16-18)32-22(19)31-17-25(26)7-10-33(11-8-25)15-20-21(35-2)6-3-9-28-20/h3,6,9,14,18H,4-5,7-8,10-13,15-17H2,1-2H3,(H,27,34)(H2,29,30,31,32).
What are the key properties of 4-[[4-fluoro-1-[(3-methoxy-2-pyridinyl)methyl]piperidin-4-yl]methylamino]-N-methyl-2-(oxan-3-ylmethylamino)pyrimidine-5-carboxamide?
4-[[4-fluoro-1-[(3-methoxy-2-pyridinyl)methyl]piperidin-4-yl]methylamino]-N-methyl-2-(oxan-3-ylmethylamino)pyrimidine-5-carboxamide has a molecular weight of 501.61 g/mol, XLogP of 2.49, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-fluoro-1-[(3-methoxy-2-pyridinyl)methyl]piperidin-4-yl]methylamino]-N-methyl-2-(oxan-3-ylmethylamino)pyrimidine-5-carboxamide is sourced from PubChem (CID 166395595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).