3-[[2-[5-[2-[4-(1-hydroxypropan-2-ylamino)-5,6-dimethylpyrimidin-2-yl]-4-pyridinyl]-2-pyridinyl]-6-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-2-one

C29H30F3N9O2 — CID 129301510

IUPAC3-[[2-[5-[2-[4-(1-hydroxypropan-2-ylamino)-5,6-dimethylpyrimidin-2-yl]-4-pyridinyl]-2-pyridinyl]-6-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-2-one
SMILESCc1nc(-c2cc(-c3ccc(-c4nc(NC5CCCNC5=O)cc(C(F)(F)F)n4)nc3)ccn2)nc(NC(C)CO)c1C
InChIInChI=1S/C29H30F3N9O2/c1-15(14-42)36-25-16(2)17(3)37-27(41-25)22-11-18(8-10-33-22)19-6-7-20(35-13-19)26-39-23(29(30,31)32)12-24(40-26)38-21-5-4-9-34-28(21)43/h6-8,10-13,15,21,42H,4-5,9,14H2,1-3H3,(H,34,43)(H,36,37,41)(H,38,39,40)
InChIKeyCPMFHPNLANCXDS-UHFFFAOYSA-N
MW593.61 g/mol
LogP4.18
Rot. Bonds8

About 3-[[2-[5-[2-[4-(1-hydroxypropan-2-ylamino)-5,6-dimethylpyrimidin-2-yl]-4-pyridinyl]-2-pyridinyl]-6-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-2-one

3-[[2-[5-[2-[4-(1-hydroxypropan-2-ylamino)-5,6-dimethylpyrimidin-2-yl]-4-pyridinyl]-2-pyridinyl]-6-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-2-one (PubChem CID 129301510) has the molecular formula C29H30F3N9O2 and a molecular weight of 593.61 g/mol. Its IUPAC name is 3-[[2-[5-[2-[4-(1-hydroxypropan-2-ylamino)-5,6-dimethylpyrimidin-2-yl]-4-pyridinyl]-2-pyridinyl]-6-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-2-one.

Molecular Properties

Compound Name3-[[2-[5-[2-[4-(1-hydroxypropan-2-ylamino)-5,6-dimethylpyrimidin-2-yl]-4-pyridinyl]-2-pyridinyl]-6-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-2-one
PubChem CID129301510
Molecular FormulaC29H30F3N9O2
Molecular Weight593.61 g/mol
Exact Mass593.25
IUPAC Name3-[[2-[5-[2-[4-(1-hydroxypropan-2-ylamino)-5,6-dimethylpyrimidin-2-yl]-4-pyridinyl]-2-pyridinyl]-6-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-2-one
SMILESCc1nc(-c2cc(-c3ccc(-c4nc(NC5CCCNC5=O)cc(C(F)(F)F)n4)nc3)ccn2)nc(NC(C)CO)c1C
InChIInChI=1S/C29H30F3N9O2/c1-15(14-42)36-25-16(2)17(3)37-27(41-25)22-11-18(8-10-33-22)19-6-7-20(35-13-19)26-39-23(29(30,31)32)12-24(40-26)38-21-5-4-9-34-28(21)43/h6-8,10-13,15,21,42H,4-5,9,14H2,1-3H3,(H,34,43)(H,36,37,41)(H,38,39,40)
InChIKeyCPMFHPNLANCXDS-UHFFFAOYSA-N
XLogP4.18
TPSA150.73 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.61
LogP ≤ 54.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 3-[[2-[5-[2-[4-(1-hydroxypropan-2-ylamino)-5,6-dimethylpyrimidin-2-yl]-4-pyridinyl]-2-pyridinyl]-6-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[5-[2-[4-(1-hydroxypropan-2-ylamino)-5,6-dimethylpyrimidin-2-yl]-4-pyridinyl]-2-pyridinyl]-6-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-2-one?
The IUPAC name of 3-[[2-[5-[2-[4-(1-hydroxypropan-2-ylamino)-5,6-dimethylpyrimidin-2-yl]-4-pyridinyl]-2-pyridinyl]-6-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-2-one (CID 129301510) is 3-[[2-[5-[2-[4-(1-hydroxypropan-2-ylamino)-5,6-dimethylpyrimidin-2-yl]-4-pyridinyl]-2-pyridinyl]-6-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-2-one.
What is the SMILES notation for 3-[[2-[5-[2-[4-(1-hydroxypropan-2-ylamino)-5,6-dimethylpyrimidin-2-yl]-4-pyridinyl]-2-pyridinyl]-6-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-2-one?
The canonical SMILES for 3-[[2-[5-[2-[4-(1-hydroxypropan-2-ylamino)-5,6-dimethylpyrimidin-2-yl]-4-pyridinyl]-2-pyridinyl]-6-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-2-one is Cc1nc(-c2cc(-c3ccc(-c4nc(NC5CCCNC5=O)cc(C(F)(F)F)n4)nc3)ccn2)nc(NC(C)CO)c1C.
What is the InChIKey of 3-[[2-[5-[2-[4-(1-hydroxypropan-2-ylamino)-5,6-dimethylpyrimidin-2-yl]-4-pyridinyl]-2-pyridinyl]-6-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-2-one?
The InChIKey is CPMFHPNLANCXDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3N9O2/c1-15(14-42)36-25-16(2)17(3)37-27(41-25)22-11-18(8-10-33-22)19-6-7-20(35-13-19)26-39-23(29(30,31)32)12-24(40-26)38-21-5-4-9-34-28(21)43/h6-8,10-13,15,21,42H,4-5,9,14H2,1-3H3,(H,34,43)(H,36,37,41)(H,38,39,40).
What are the key properties of 3-[[2-[5-[2-[4-(1-hydroxypropan-2-ylamino)-5,6-dimethylpyrimidin-2-yl]-4-pyridinyl]-2-pyridinyl]-6-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-2-one?
3-[[2-[5-[2-[4-(1-hydroxypropan-2-ylamino)-5,6-dimethylpyrimidin-2-yl]-4-pyridinyl]-2-pyridinyl]-6-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-2-one has a molecular weight of 593.61 g/mol, XLogP of 4.18, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[5-[2-[4-(1-hydroxypropan-2-ylamino)-5,6-dimethylpyrimidin-2-yl]-4-pyridinyl]-2-pyridinyl]-6-(trifluoromethyl)pyrimidin-4-yl]amino]piperidin-2-one is sourced from PubChem (CID 129301510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).