1-[4-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]piperidin-1-yl]-2-methylpropan-1-one

C20H28F3N7O — CID 69081944

IUPAC1-[4-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]piperidin-1-yl]-2-methylpropan-1-one
SMILESCCNc1nc(Nc2cn(C3CCN(C(=O)C(C)C)CC3)nc2C)ncc1C(F)(F)F
InChIInChI=1S/C20H28F3N7O/c1-5-24-17-15(20(21,22)23)10-25-19(27-17)26-16-11-30(28-13(16)4)14-6-8-29(9-7-14)18(31)12(2)3/h10-12,14H,5-9H2,1-4H3,(H2,24,25,26,27)
InChIKeyANHXDNQMHUSVLL-UHFFFAOYSA-N
MW439.49 g/mol
LogP4.00
Rot. Bonds6

About 1-[4-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]piperidin-1-yl]-2-methylpropan-1-one

1-[4-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]piperidin-1-yl]-2-methylpropan-1-one (PubChem CID 69081944) has the molecular formula C20H28F3N7O and a molecular weight of 439.49 g/mol. Its IUPAC name is 1-[4-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]piperidin-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[4-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]piperidin-1-yl]-2-methylpropan-1-one
PubChem CID69081944
Molecular FormulaC20H28F3N7O
Molecular Weight439.49 g/mol
Exact Mass439.23
IUPAC Name1-[4-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]piperidin-1-yl]-2-methylpropan-1-one
SMILESCCNc1nc(Nc2cn(C3CCN(C(=O)C(C)C)CC3)nc2C)ncc1C(F)(F)F
InChIInChI=1S/C20H28F3N7O/c1-5-24-17-15(20(21,22)23)10-25-19(27-17)26-16-11-30(28-13(16)4)14-6-8-29(9-7-14)18(31)12(2)3/h10-12,14H,5-9H2,1-4H3,(H2,24,25,26,27)
InChIKeyANHXDNQMHUSVLL-UHFFFAOYSA-N
XLogP4.00
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.49
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]piperidin-1-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[4-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]piperidin-1-yl]-2-methylpropan-1-one (CID 69081944) is 1-[4-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]piperidin-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[4-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]piperidin-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[4-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]piperidin-1-yl]-2-methylpropan-1-one is CCNc1nc(Nc2cn(C3CCN(C(=O)C(C)C)CC3)nc2C)ncc1C(F)(F)F.
What is the InChIKey of 1-[4-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]piperidin-1-yl]-2-methylpropan-1-one?
The InChIKey is ANHXDNQMHUSVLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F3N7O/c1-5-24-17-15(20(21,22)23)10-25-19(27-17)26-16-11-30(28-13(16)4)14-6-8-29(9-7-14)18(31)12(2)3/h10-12,14H,5-9H2,1-4H3,(H2,24,25,26,27).
What are the key properties of 1-[4-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]piperidin-1-yl]-2-methylpropan-1-one?
1-[4-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]piperidin-1-yl]-2-methylpropan-1-one has a molecular weight of 439.49 g/mol, XLogP of 4.00, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]piperidin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 69081944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).