[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-[3-(trifluoromethyl)piperidin-1-yl]methanone

C19H21ClF3N5O2 — CID 58539300

IUPAC[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-[3-(trifluoromethyl)piperidin-1-yl]methanone
SMILESCNc1nc(Nc2ccc(C(=O)N3CCCC(C(F)(F)F)C3)cc2OC)ncc1Cl
InChIInChI=1S/C19H21ClF3N5O2/c1-24-16-13(20)9-25-18(27-16)26-14-6-5-11(8-15(14)30-2)17(29)28-7-3-4-12(10-28)19(21,22)23/h5-6,8-9,12H,3-4,7,10H2,1-2H3,(H2,24,25,26,27)
InChIKeyNIDXTWKAMAHCAC-UHFFFAOYSA-N
MW443.86 g/mol
LogP4.34
Rot. Bonds5

About [4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-[3-(trifluoromethyl)piperidin-1-yl]methanone

[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-[3-(trifluoromethyl)piperidin-1-yl]methanone (PubChem CID 58539300) has the molecular formula C19H21ClF3N5O2 and a molecular weight of 443.86 g/mol. Its IUPAC name is [4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-[3-(trifluoromethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-[3-(trifluoromethyl)piperidin-1-yl]methanone
PubChem CID58539300
Molecular FormulaC19H21ClF3N5O2
Molecular Weight443.86 g/mol
Exact Mass443.13
IUPAC Name[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-[3-(trifluoromethyl)piperidin-1-yl]methanone
SMILESCNc1nc(Nc2ccc(C(=O)N3CCCC(C(F)(F)F)C3)cc2OC)ncc1Cl
InChIInChI=1S/C19H21ClF3N5O2/c1-24-16-13(20)9-25-18(27-16)26-14-6-5-11(8-15(14)30-2)17(29)28-7-3-4-12(10-28)19(21,22)23/h5-6,8-9,12H,3-4,7,10H2,1-2H3,(H2,24,25,26,27)
InChIKeyNIDXTWKAMAHCAC-UHFFFAOYSA-N
XLogP4.34
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.86
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-[3-(trifluoromethyl)piperidin-1-yl]methanone?
The IUPAC name of [4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-[3-(trifluoromethyl)piperidin-1-yl]methanone (CID 58539300) is [4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-[3-(trifluoromethyl)piperidin-1-yl]methanone.
What is the SMILES notation for [4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-[3-(trifluoromethyl)piperidin-1-yl]methanone?
The canonical SMILES for [4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-[3-(trifluoromethyl)piperidin-1-yl]methanone is CNc1nc(Nc2ccc(C(=O)N3CCCC(C(F)(F)F)C3)cc2OC)ncc1Cl.
What is the InChIKey of [4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-[3-(trifluoromethyl)piperidin-1-yl]methanone?
The InChIKey is NIDXTWKAMAHCAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClF3N5O2/c1-24-16-13(20)9-25-18(27-16)26-14-6-5-11(8-15(14)30-2)17(29)28-7-3-4-12(10-28)19(21,22)23/h5-6,8-9,12H,3-4,7,10H2,1-2H3,(H2,24,25,26,27).
What are the key properties of [4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-[3-(trifluoromethyl)piperidin-1-yl]methanone?
[4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-[3-(trifluoromethyl)piperidin-1-yl]methanone has a molecular weight of 443.86 g/mol, XLogP of 4.34, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-chloro-4-(methylamino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-[3-(trifluoromethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 58539300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).