6-[4-[6-(1-aminoethenyl)-2-pyridinyl]piperidin-1-yl]-2-[(2,2-difluorocyclopropyl)methoxy]-N-[(2R)-3-hydroxy-3-methylbutan-2-yl]pyrimidine-4-carboxamide

C26H34F2N6O3 — CID 126680664

IUPAC6-[4-[6-(1-aminoethenyl)-2-pyridinyl]piperidin-1-yl]-2-[(2,2-difluorocyclopropyl)methoxy]-N-[(2R)-3-hydroxy-3-methylbutan-2-yl]pyrimidine-4-carboxamide
SMILESC=C(N)c1cccc(C2CCN(c3cc(C(=O)N[C@H](C)C(C)(C)O)nc(OCC4CC4(F)F)n3)CC2)n1
InChIInChI=1S/C26H34F2N6O3/c1-15(29)19-6-5-7-20(31-19)17-8-10-34(11-9-17)22-12-21(23(35)30-16(2)25(3,4)36)32-24(33-22)37-14-18-13-26(18,27)28/h5-7,12,16-18,36H,1,8-11,13-14,29H2,2-4H3,(H,30,35)/t16-,18?/m1/s1
InChIKeyKCNOLCAEIQRJTD-PYUWXLGESA-N
MW516.59 g/mol
LogP3.11
Rot. Bonds9

About 6-[4-[6-(1-aminoethenyl)-2-pyridinyl]piperidin-1-yl]-2-[(2,2-difluorocyclopropyl)methoxy]-N-[(2R)-3-hydroxy-3-methylbutan-2-yl]pyrimidine-4-carboxamide

6-[4-[6-(1-aminoethenyl)-2-pyridinyl]piperidin-1-yl]-2-[(2,2-difluorocyclopropyl)methoxy]-N-[(2R)-3-hydroxy-3-methylbutan-2-yl]pyrimidine-4-carboxamide (PubChem CID 126680664) has the molecular formula C26H34F2N6O3 and a molecular weight of 516.59 g/mol. Its IUPAC name is 6-[4-[6-(1-aminoethenyl)-2-pyridinyl]piperidin-1-yl]-2-[(2,2-difluorocyclopropyl)methoxy]-N-[(2R)-3-hydroxy-3-methylbutan-2-yl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-[4-[6-(1-aminoethenyl)-2-pyridinyl]piperidin-1-yl]-2-[(2,2-difluorocyclopropyl)methoxy]-N-[(2R)-3-hydroxy-3-methylbutan-2-yl]pyrimidine-4-carboxamide
PubChem CID126680664
Molecular FormulaC26H34F2N6O3
Molecular Weight516.59 g/mol
Exact Mass516.27
IUPAC Name6-[4-[6-(1-aminoethenyl)-2-pyridinyl]piperidin-1-yl]-2-[(2,2-difluorocyclopropyl)methoxy]-N-[(2R)-3-hydroxy-3-methylbutan-2-yl]pyrimidine-4-carboxamide
SMILESC=C(N)c1cccc(C2CCN(c3cc(C(=O)N[C@H](C)C(C)(C)O)nc(OCC4CC4(F)F)n3)CC2)n1
InChIInChI=1S/C26H34F2N6O3/c1-15(29)19-6-5-7-20(31-19)17-8-10-34(11-9-17)22-12-21(23(35)30-16(2)25(3,4)36)32-24(33-22)37-14-18-13-26(18,27)28/h5-7,12,16-18,36H,1,8-11,13-14,29H2,2-4H3,(H,30,35)/t16-,18?/m1/s1
InChIKeyKCNOLCAEIQRJTD-PYUWXLGESA-N
XLogP3.11
TPSA126.49 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.59
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 6-[4-[6-(1-aminoethenyl)-2-pyridinyl]piperidin-1-yl]-2-[(2,2-difluorocyclopropyl)methoxy]-N-[(2R)-3-hydroxy-3-methylbutan-2-yl]pyrimidine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[6-(1-aminoethenyl)-2-pyridinyl]piperidin-1-yl]-2-[(2,2-difluorocyclopropyl)methoxy]-N-[(2R)-3-hydroxy-3-methylbutan-2-yl]pyrimidine-4-carboxamide?
The IUPAC name of 6-[4-[6-(1-aminoethenyl)-2-pyridinyl]piperidin-1-yl]-2-[(2,2-difluorocyclopropyl)methoxy]-N-[(2R)-3-hydroxy-3-methylbutan-2-yl]pyrimidine-4-carboxamide (CID 126680664) is 6-[4-[6-(1-aminoethenyl)-2-pyridinyl]piperidin-1-yl]-2-[(2,2-difluorocyclopropyl)methoxy]-N-[(2R)-3-hydroxy-3-methylbutan-2-yl]pyrimidine-4-carboxamide.
What is the SMILES notation for 6-[4-[6-(1-aminoethenyl)-2-pyridinyl]piperidin-1-yl]-2-[(2,2-difluorocyclopropyl)methoxy]-N-[(2R)-3-hydroxy-3-methylbutan-2-yl]pyrimidine-4-carboxamide?
The canonical SMILES for 6-[4-[6-(1-aminoethenyl)-2-pyridinyl]piperidin-1-yl]-2-[(2,2-difluorocyclopropyl)methoxy]-N-[(2R)-3-hydroxy-3-methylbutan-2-yl]pyrimidine-4-carboxamide is C=C(N)c1cccc(C2CCN(c3cc(C(=O)N[C@H](C)C(C)(C)O)nc(OCC4CC4(F)F)n3)CC2)n1.
What is the InChIKey of 6-[4-[6-(1-aminoethenyl)-2-pyridinyl]piperidin-1-yl]-2-[(2,2-difluorocyclopropyl)methoxy]-N-[(2R)-3-hydroxy-3-methylbutan-2-yl]pyrimidine-4-carboxamide?
The InChIKey is KCNOLCAEIQRJTD-PYUWXLGESA-N. The full InChI is InChI=1S/C26H34F2N6O3/c1-15(29)19-6-5-7-20(31-19)17-8-10-34(11-9-17)22-12-21(23(35)30-16(2)25(3,4)36)32-24(33-22)37-14-18-13-26(18,27)28/h5-7,12,16-18,36H,1,8-11,13-14,29H2,2-4H3,(H,30,35)/t16-,18?/m1/s1.
What are the key properties of 6-[4-[6-(1-aminoethenyl)-2-pyridinyl]piperidin-1-yl]-2-[(2,2-difluorocyclopropyl)methoxy]-N-[(2R)-3-hydroxy-3-methylbutan-2-yl]pyrimidine-4-carboxamide?
6-[4-[6-(1-aminoethenyl)-2-pyridinyl]piperidin-1-yl]-2-[(2,2-difluorocyclopropyl)methoxy]-N-[(2R)-3-hydroxy-3-methylbutan-2-yl]pyrimidine-4-carboxamide has a molecular weight of 516.59 g/mol, XLogP of 3.11, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[6-(1-aminoethenyl)-2-pyridinyl]piperidin-1-yl]-2-[(2,2-difluorocyclopropyl)methoxy]-N-[(2R)-3-hydroxy-3-methylbutan-2-yl]pyrimidine-4-carboxamide is sourced from PubChem (CID 126680664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).