N-[4-[6-[(2,2-dimethyloxan-4-yl)methylamino]pyrimidin-4-yl]-5-fluoro-2-pyridinyl]piperidine-3-carboxamide

C23H31FN6O2 — CID 123583770

IUPACN-[4-[6-[(2,2-dimethyloxan-4-yl)methylamino]pyrimidin-4-yl]-5-fluoro-2-pyridinyl]piperidine-3-carboxamide
SMILESCC1(C)CC(CNc2cc(-c3cc(NC(=O)C4CCCNC4)ncc3F)ncn2)CCO1
InChIInChI=1S/C23H31FN6O2/c1-23(2)10-15(5-7-32-23)11-26-20-9-19(28-14-29-20)17-8-21(27-13-18(17)24)30-22(31)16-4-3-6-25-12-16/h8-9,13-16,25H,3-7,10-12H2,1-2H3,(H,26,28,29)(H,27,30,31)
InChIKeyGRQGSXSDSFWRAN-UHFFFAOYSA-N
MW442.54 g/mol
LogP3.23
Rot. Bonds6

About N-[4-[6-[(2,2-dimethyloxan-4-yl)methylamino]pyrimidin-4-yl]-5-fluoro-2-pyridinyl]piperidine-3-carboxamide

N-[4-[6-[(2,2-dimethyloxan-4-yl)methylamino]pyrimidin-4-yl]-5-fluoro-2-pyridinyl]piperidine-3-carboxamide (PubChem CID 123583770) has the molecular formula C23H31FN6O2 and a molecular weight of 442.54 g/mol. Its IUPAC name is N-[4-[6-[(2,2-dimethyloxan-4-yl)methylamino]pyrimidin-4-yl]-5-fluoro-2-pyridinyl]piperidine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[6-[(2,2-dimethyloxan-4-yl)methylamino]pyrimidin-4-yl]-5-fluoro-2-pyridinyl]piperidine-3-carboxamide
PubChem CID123583770
Molecular FormulaC23H31FN6O2
Molecular Weight442.54 g/mol
Exact Mass442.25
IUPAC NameN-[4-[6-[(2,2-dimethyloxan-4-yl)methylamino]pyrimidin-4-yl]-5-fluoro-2-pyridinyl]piperidine-3-carboxamide
SMILESCC1(C)CC(CNc2cc(-c3cc(NC(=O)C4CCCNC4)ncc3F)ncn2)CCO1
InChIInChI=1S/C23H31FN6O2/c1-23(2)10-15(5-7-32-23)11-26-20-9-19(28-14-29-20)17-8-21(27-13-18(17)24)30-22(31)16-4-3-6-25-12-16/h8-9,13-16,25H,3-7,10-12H2,1-2H3,(H,26,28,29)(H,27,30,31)
InChIKeyGRQGSXSDSFWRAN-UHFFFAOYSA-N
XLogP3.23
TPSA101.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[6-[(2,2-dimethyloxan-4-yl)methylamino]pyrimidin-4-yl]-5-fluoro-2-pyridinyl]piperidine-3-carboxamide?
The IUPAC name of N-[4-[6-[(2,2-dimethyloxan-4-yl)methylamino]pyrimidin-4-yl]-5-fluoro-2-pyridinyl]piperidine-3-carboxamide (CID 123583770) is N-[4-[6-[(2,2-dimethyloxan-4-yl)methylamino]pyrimidin-4-yl]-5-fluoro-2-pyridinyl]piperidine-3-carboxamide.
What is the SMILES notation for N-[4-[6-[(2,2-dimethyloxan-4-yl)methylamino]pyrimidin-4-yl]-5-fluoro-2-pyridinyl]piperidine-3-carboxamide?
The canonical SMILES for N-[4-[6-[(2,2-dimethyloxan-4-yl)methylamino]pyrimidin-4-yl]-5-fluoro-2-pyridinyl]piperidine-3-carboxamide is CC1(C)CC(CNc2cc(-c3cc(NC(=O)C4CCCNC4)ncc3F)ncn2)CCO1.
What is the InChIKey of N-[4-[6-[(2,2-dimethyloxan-4-yl)methylamino]pyrimidin-4-yl]-5-fluoro-2-pyridinyl]piperidine-3-carboxamide?
The InChIKey is GRQGSXSDSFWRAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31FN6O2/c1-23(2)10-15(5-7-32-23)11-26-20-9-19(28-14-29-20)17-8-21(27-13-18(17)24)30-22(31)16-4-3-6-25-12-16/h8-9,13-16,25H,3-7,10-12H2,1-2H3,(H,26,28,29)(H,27,30,31).
What are the key properties of N-[4-[6-[(2,2-dimethyloxan-4-yl)methylamino]pyrimidin-4-yl]-5-fluoro-2-pyridinyl]piperidine-3-carboxamide?
N-[4-[6-[(2,2-dimethyloxan-4-yl)methylamino]pyrimidin-4-yl]-5-fluoro-2-pyridinyl]piperidine-3-carboxamide has a molecular weight of 442.54 g/mol, XLogP of 3.23, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[6-[(2,2-dimethyloxan-4-yl)methylamino]pyrimidin-4-yl]-5-fluoro-2-pyridinyl]piperidine-3-carboxamide is sourced from PubChem (CID 123583770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).