1-[2-amino-6-[[1-[7-(2,4-difluorophenyl)-2-(1-propan-2-ylpiperidin-4-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]piperidin-3-yl]amino]-3-pyridinyl]propan-2-one

C32H39F2N9O — CID 66911342

IUPAC1-[2-amino-6-[[1-[7-(2,4-difluorophenyl)-2-(1-propan-2-ylpiperidin-4-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]piperidin-3-yl]amino]-3-pyridinyl]propan-2-one
SMILESCC(=O)Cc1ccc(NC2CCCN(c3nc(-c4ccc(F)cc4F)cc4nc(C5CCN(C(C)C)CC5)nn34)C2)nc1N
InChIInChI=1S/C32H39F2N9O/c1-19(2)41-13-10-21(11-14-41)31-39-29-17-27(25-8-7-23(33)16-26(25)34)37-32(43(29)40-31)42-12-4-5-24(18-42)36-28-9-6-22(15-20(3)44)30(35)38-28/h6-9,16-17,19,21,24H,4-5,10-15,18H2,1-3H3,(H3,35,36,38)
InChIKeyWNOOFILKGFXSMS-UHFFFAOYSA-N
MW603.72 g/mol
LogP4.85
Rot. Bonds8

About 1-[2-amino-6-[[1-[7-(2,4-difluorophenyl)-2-(1-propan-2-ylpiperidin-4-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]piperidin-3-yl]amino]-3-pyridinyl]propan-2-one

1-[2-amino-6-[[1-[7-(2,4-difluorophenyl)-2-(1-propan-2-ylpiperidin-4-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]piperidin-3-yl]amino]-3-pyridinyl]propan-2-one (PubChem CID 66911342) has the molecular formula C32H39F2N9O and a molecular weight of 603.72 g/mol. Its IUPAC name is 1-[2-amino-6-[[1-[7-(2,4-difluorophenyl)-2-(1-propan-2-ylpiperidin-4-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]piperidin-3-yl]amino]-3-pyridinyl]propan-2-one.

Molecular Properties

Compound Name1-[2-amino-6-[[1-[7-(2,4-difluorophenyl)-2-(1-propan-2-ylpiperidin-4-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]piperidin-3-yl]amino]-3-pyridinyl]propan-2-one
PubChem CID66911342
Molecular FormulaC32H39F2N9O
Molecular Weight603.72 g/mol
Exact Mass603.32
IUPAC Name1-[2-amino-6-[[1-[7-(2,4-difluorophenyl)-2-(1-propan-2-ylpiperidin-4-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]piperidin-3-yl]amino]-3-pyridinyl]propan-2-one
SMILESCC(=O)Cc1ccc(NC2CCCN(c3nc(-c4ccc(F)cc4F)cc4nc(C5CCN(C(C)C)CC5)nn34)C2)nc1N
InChIInChI=1S/C32H39F2N9O/c1-19(2)41-13-10-21(11-14-41)31-39-29-17-27(25-8-7-23(33)16-26(25)34)37-32(43(29)40-31)42-12-4-5-24(18-42)36-28-9-6-22(15-20(3)44)30(35)38-28/h6-9,16-17,19,21,24H,4-5,10-15,18H2,1-3H3,(H3,35,36,38)
InChIKeyWNOOFILKGFXSMS-UHFFFAOYSA-N
XLogP4.85
TPSA117.57 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.72
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1-[2-amino-6-[[1-[7-(2,4-difluorophenyl)-2-(1-propan-2-ylpiperidin-4-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]piperidin-3-yl]amino]-3-pyridinyl]propan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-6-[[1-[7-(2,4-difluorophenyl)-2-(1-propan-2-ylpiperidin-4-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]piperidin-3-yl]amino]-3-pyridinyl]propan-2-one?
The IUPAC name of 1-[2-amino-6-[[1-[7-(2,4-difluorophenyl)-2-(1-propan-2-ylpiperidin-4-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]piperidin-3-yl]amino]-3-pyridinyl]propan-2-one (CID 66911342) is 1-[2-amino-6-[[1-[7-(2,4-difluorophenyl)-2-(1-propan-2-ylpiperidin-4-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]piperidin-3-yl]amino]-3-pyridinyl]propan-2-one.
What is the SMILES notation for 1-[2-amino-6-[[1-[7-(2,4-difluorophenyl)-2-(1-propan-2-ylpiperidin-4-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]piperidin-3-yl]amino]-3-pyridinyl]propan-2-one?
The canonical SMILES for 1-[2-amino-6-[[1-[7-(2,4-difluorophenyl)-2-(1-propan-2-ylpiperidin-4-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]piperidin-3-yl]amino]-3-pyridinyl]propan-2-one is CC(=O)Cc1ccc(NC2CCCN(c3nc(-c4ccc(F)cc4F)cc4nc(C5CCN(C(C)C)CC5)nn34)C2)nc1N.
What is the InChIKey of 1-[2-amino-6-[[1-[7-(2,4-difluorophenyl)-2-(1-propan-2-ylpiperidin-4-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]piperidin-3-yl]amino]-3-pyridinyl]propan-2-one?
The InChIKey is WNOOFILKGFXSMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39F2N9O/c1-19(2)41-13-10-21(11-14-41)31-39-29-17-27(25-8-7-23(33)16-26(25)34)37-32(43(29)40-31)42-12-4-5-24(18-42)36-28-9-6-22(15-20(3)44)30(35)38-28/h6-9,16-17,19,21,24H,4-5,10-15,18H2,1-3H3,(H3,35,36,38).
What are the key properties of 1-[2-amino-6-[[1-[7-(2,4-difluorophenyl)-2-(1-propan-2-ylpiperidin-4-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]piperidin-3-yl]amino]-3-pyridinyl]propan-2-one?
1-[2-amino-6-[[1-[7-(2,4-difluorophenyl)-2-(1-propan-2-ylpiperidin-4-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]piperidin-3-yl]amino]-3-pyridinyl]propan-2-one has a molecular weight of 603.72 g/mol, XLogP of 4.85, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-6-[[1-[7-(2,4-difluorophenyl)-2-(1-propan-2-ylpiperidin-4-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-yl]piperidin-3-yl]amino]-3-pyridinyl]propan-2-one is sourced from PubChem (CID 66911342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).