2-(3,3-difluoropiperidin-1-yl)-N-[4-(1,1-difluoropropyl)-2-pyridinyl]-6-piperidin-4-ylpyrimidin-4-amine;2-(3,3-difluoropyrrolidin-1-yl)-6-pyrrolidin-3-yl-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine

C40H47F9N12 — CID 144740251

IUPAC2-(3,3-difluoropiperidin-1-yl)-N-[4-(1,1-difluoropropyl)-2-pyridinyl]-6-piperidin-4-ylpyrimidin-4-amine;2-(3,3-difluoropyrrolidin-1-yl)-6-pyrrolidin-3-yl-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine
SMILESCCC(F)(F)c1ccnc(Nc2cc(C3CCNCC3)nc(N3CCCC(F)(F)C3)n2)c1.FC1(F)CCN(c2nc(Nc3cc(C(F)(F)F)ccn3)cc(C3CCNC3)n2)C1
InChIInChI=1S/C22H28F4N6.C18H19F5N6/c1-2-22(25,26)16-6-10-28-18(12-16)30-19-13-17(15-4-8-27-9-5-15)29-20(31-19)32-11-3-7-21(23,24)14-32;19-17(20)3-6-29(10-17)16-26-13(11-1-4-24-9-11)8-15(28-16)27-14-7-12(2-5-25-14)18(21,22)23/h6,10,12-13,15,27H,2-5,7-9,11,14H2,1H3,(H,28,29,30,31);2,5,7-8,11,24H,1,3-4,6,9-10H2,(H,25,26,27,28)
InChIKeyHUBOKFKJQAWQMK-UHFFFAOYSA-N
MW866.88 g/mol
LogP8.38
Rot. Bonds10

About 2-(3,3-difluoropiperidin-1-yl)-N-[4-(1,1-difluoropropyl)-2-pyridinyl]-6-piperidin-4-ylpyrimidin-4-amine;2-(3,3-difluoropyrrolidin-1-yl)-6-pyrrolidin-3-yl-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine

2-(3,3-difluoropiperidin-1-yl)-N-[4-(1,1-difluoropropyl)-2-pyridinyl]-6-piperidin-4-ylpyrimidin-4-amine;2-(3,3-difluoropyrrolidin-1-yl)-6-pyrrolidin-3-yl-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine (PubChem CID 144740251) has the molecular formula C40H47F9N12 and a molecular weight of 866.88 g/mol. Its IUPAC name is 2-(3,3-difluoropiperidin-1-yl)-N-[4-(1,1-difluoropropyl)-2-pyridinyl]-6-piperidin-4-ylpyrimidin-4-amine;2-(3,3-difluoropyrrolidin-1-yl)-6-pyrrolidin-3-yl-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-(3,3-difluoropiperidin-1-yl)-N-[4-(1,1-difluoropropyl)-2-pyridinyl]-6-piperidin-4-ylpyrimidin-4-amine;2-(3,3-difluoropyrrolidin-1-yl)-6-pyrrolidin-3-yl-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine
PubChem CID144740251
Molecular FormulaC40H47F9N12
Molecular Weight866.88 g/mol
Exact Mass866.39
IUPAC Name2-(3,3-difluoropiperidin-1-yl)-N-[4-(1,1-difluoropropyl)-2-pyridinyl]-6-piperidin-4-ylpyrimidin-4-amine;2-(3,3-difluoropyrrolidin-1-yl)-6-pyrrolidin-3-yl-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine
SMILESCCC(F)(F)c1ccnc(Nc2cc(C3CCNCC3)nc(N3CCCC(F)(F)C3)n2)c1.FC1(F)CCN(c2nc(Nc3cc(C(F)(F)F)ccn3)cc(C3CCNC3)n2)C1
InChIInChI=1S/C22H28F4N6.C18H19F5N6/c1-2-22(25,26)16-6-10-28-18(12-16)30-19-13-17(15-4-8-27-9-5-15)29-20(31-19)32-11-3-7-21(23,24)14-32;19-17(20)3-6-29(10-17)16-26-13(11-1-4-24-9-11)8-15(28-16)27-14-7-12(2-5-25-14)18(21,22)23/h6,10,12-13,15,27H,2-5,7-9,11,14H2,1H3,(H,28,29,30,31);2,5,7-8,11,24H,1,3-4,6,9-10H2,(H,25,26,27,28)
InChIKeyHUBOKFKJQAWQMK-UHFFFAOYSA-N
XLogP8.38
TPSA131.94 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500866.88
LogP ≤ 58.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 2-(3,3-difluoropiperidin-1-yl)-N-[4-(1,1-difluoropropyl)-2-pyridinyl]-6-piperidin-4-ylpyrimidin-4-amine;2-(3,3-difluoropyrrolidin-1-yl)-6-pyrrolidin-3-yl-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine with MolForge

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Related Compounds

2-isopropyl-7-(3-(trifluoromethyl)pyridin-2-yl)-N-(5-(trifluoromethyl)pyridin-2-yl)-6,7,8,9-tetrahydro-5H-pyrimido[5,4-d]azepin-4-amine
CID 52949700
2-(piperidin-1-yl)-N-(5-(trifluoromethyl)pyrazin-2-yl)-7-(3-(trifluoromethyl)pyridin-2-yl)-6,7,8,9-tetrahydro-5H-pyrimido[5,4-d]azepin-4-amine
CID 52943679
2-(piperidin-1-yl)-7-(3-(trifluoromethyl)pyridin-2-yl)-N-(5-(trifluoromethyl)pyridin-2-yl)-6,7,8,9-tetrahydro-5H-pyrimido[5,4-d]azepin-4-amine
CID 52946049
6-piperidin-3-yl-2-pyrrolidin-1-yl-N-[4-(trifluoromethyl)pyridin-2-yl]pyrimidin-4-amine
CID 86342102
2-(3,3-difluoropyrrolidin-1-yl)-6-piperidin-3-yl-N-[4-(trifluoromethyl)pyridin-2-yl]pyrimidin-4-amine
CID 86342128
2-methyl-6-piperidin-3-yl-N-[4-(trifluoromethyl)pyridin-2-yl]pyrimidin-4-amine
CID 86342166
2-(3,3-difluoropyrrolidin-1-yl)-6-piperidin-4-yl-N-[4-(trifluoromethyl)pyridin-2-yl]pyrimidin-4-amine
CID 117685215
1-[4-[2-(3,3-Difluoropyrrolidin-1-yl)-6-[[4-(trifluoromethyl)pyridin-2-yl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone
CID 117685497
Cdk4/6-IN-9
CID 163321923
5-fluoro-N-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]-4-(1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine
CID 166627766
N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(5-fluoro-1-propan-2-ylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine
CID 166627884
N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(1-methylpyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine
CID 166628426

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-difluoropiperidin-1-yl)-N-[4-(1,1-difluoropropyl)-2-pyridinyl]-6-piperidin-4-ylpyrimidin-4-amine;2-(3,3-difluoropyrrolidin-1-yl)-6-pyrrolidin-3-yl-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine?
The IUPAC name of 2-(3,3-difluoropiperidin-1-yl)-N-[4-(1,1-difluoropropyl)-2-pyridinyl]-6-piperidin-4-ylpyrimidin-4-amine;2-(3,3-difluoropyrrolidin-1-yl)-6-pyrrolidin-3-yl-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine (CID 144740251) is 2-(3,3-difluoropiperidin-1-yl)-N-[4-(1,1-difluoropropyl)-2-pyridinyl]-6-piperidin-4-ylpyrimidin-4-amine;2-(3,3-difluoropyrrolidin-1-yl)-6-pyrrolidin-3-yl-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine.
What is the SMILES notation for 2-(3,3-difluoropiperidin-1-yl)-N-[4-(1,1-difluoropropyl)-2-pyridinyl]-6-piperidin-4-ylpyrimidin-4-amine;2-(3,3-difluoropyrrolidin-1-yl)-6-pyrrolidin-3-yl-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine?
The canonical SMILES for 2-(3,3-difluoropiperidin-1-yl)-N-[4-(1,1-difluoropropyl)-2-pyridinyl]-6-piperidin-4-ylpyrimidin-4-amine;2-(3,3-difluoropyrrolidin-1-yl)-6-pyrrolidin-3-yl-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine is CCC(F)(F)c1ccnc(Nc2cc(C3CCNCC3)nc(N3CCCC(F)(F)C3)n2)c1.FC1(F)CCN(c2nc(Nc3cc(C(F)(F)F)ccn3)cc(C3CCNC3)n2)C1.
What is the InChIKey of 2-(3,3-difluoropiperidin-1-yl)-N-[4-(1,1-difluoropropyl)-2-pyridinyl]-6-piperidin-4-ylpyrimidin-4-amine;2-(3,3-difluoropyrrolidin-1-yl)-6-pyrrolidin-3-yl-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine?
The InChIKey is HUBOKFKJQAWQMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F4N6.C18H19F5N6/c1-2-22(25,26)16-6-10-28-18(12-16)30-19-13-17(15-4-8-27-9-5-15)29-20(31-19)32-11-3-7-21(23,24)14-32;19-17(20)3-6-29(10-17)16-26-13(11-1-4-24-9-11)8-15(28-16)27-14-7-12(2-5-25-14)18(21,22)23/h6,10,12-13,15,27H,2-5,7-9,11,14H2,1H3,(H,28,29,30,31);2,5,7-8,11,24H,1,3-4,6,9-10H2,(H,25,26,27,28).
What are the key properties of 2-(3,3-difluoropiperidin-1-yl)-N-[4-(1,1-difluoropropyl)-2-pyridinyl]-6-piperidin-4-ylpyrimidin-4-amine;2-(3,3-difluoropyrrolidin-1-yl)-6-pyrrolidin-3-yl-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine?
2-(3,3-difluoropiperidin-1-yl)-N-[4-(1,1-difluoropropyl)-2-pyridinyl]-6-piperidin-4-ylpyrimidin-4-amine;2-(3,3-difluoropyrrolidin-1-yl)-6-pyrrolidin-3-yl-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine has a molecular weight of 866.88 g/mol, XLogP of 8.38, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-difluoropiperidin-1-yl)-N-[4-(1,1-difluoropropyl)-2-pyridinyl]-6-piperidin-4-ylpyrimidin-4-amine;2-(3,3-difluoropyrrolidin-1-yl)-6-pyrrolidin-3-yl-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine is sourced from PubChem (CID 144740251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).