6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-N-[3-methoxy-4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]-2-morpholin-4-ylpyrimidin-4-amine

C29H36F3N7O3 — CID 59507525

IUPAC6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-N-[3-methoxy-4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]-2-morpholin-4-ylpyrimidin-4-amine
SMILESCOc1cc(Nc2cc(-c3cnc(N)cc3C(F)(F)F)nc(N3CCOCC3)n2)ccc1OC1CCN(C(C)C)CC1
InChIInChI=1S/C29H36F3N7O3/c1-18(2)38-8-6-20(7-9-38)42-24-5-4-19(14-25(24)40-3)35-27-16-23(36-28(37-27)39-10-12-41-13-11-39)21-17-34-26(33)15-22(21)29(30,31)32/h4-5,14-18,20H,6-13H2,1-3H3,(H2,33,34)(H,35,36,37)
InChIKeyJRTWKORVIFDHNA-UHFFFAOYSA-N
MW587.65 g/mol
LogP4.98
Rot. Bonds8

About 6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-N-[3-methoxy-4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]-2-morpholin-4-ylpyrimidin-4-amine

6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-N-[3-methoxy-4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]-2-morpholin-4-ylpyrimidin-4-amine (PubChem CID 59507525) has the molecular formula C29H36F3N7O3 and a molecular weight of 587.65 g/mol. Its IUPAC name is 6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-N-[3-methoxy-4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]-2-morpholin-4-ylpyrimidin-4-amine.

Molecular Properties

Compound Name6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-N-[3-methoxy-4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]-2-morpholin-4-ylpyrimidin-4-amine
PubChem CID59507525
Molecular FormulaC29H36F3N7O3
Molecular Weight587.65 g/mol
Exact Mass587.28
IUPAC Name6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-N-[3-methoxy-4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]-2-morpholin-4-ylpyrimidin-4-amine
SMILESCOc1cc(Nc2cc(-c3cnc(N)cc3C(F)(F)F)nc(N3CCOCC3)n2)ccc1OC1CCN(C(C)C)CC1
InChIInChI=1S/C29H36F3N7O3/c1-18(2)38-8-6-20(7-9-38)42-24-5-4-19(14-25(24)40-3)35-27-16-23(36-28(37-27)39-10-12-41-13-11-39)21-17-34-26(33)15-22(21)29(30,31)32/h4-5,14-18,20H,6-13H2,1-3H3,(H2,33,34)(H,35,36,37)
InChIKeyJRTWKORVIFDHNA-UHFFFAOYSA-N
XLogP4.98
TPSA110.89 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.65
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-N-[3-methoxy-4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]-2-morpholin-4-ylpyrimidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-N-[3-methoxy-4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]-2-morpholin-4-ylpyrimidin-4-amine?
The IUPAC name of 6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-N-[3-methoxy-4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]-2-morpholin-4-ylpyrimidin-4-amine (CID 59507525) is 6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-N-[3-methoxy-4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]-2-morpholin-4-ylpyrimidin-4-amine.
What is the SMILES notation for 6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-N-[3-methoxy-4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]-2-morpholin-4-ylpyrimidin-4-amine?
The canonical SMILES for 6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-N-[3-methoxy-4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]-2-morpholin-4-ylpyrimidin-4-amine is COc1cc(Nc2cc(-c3cnc(N)cc3C(F)(F)F)nc(N3CCOCC3)n2)ccc1OC1CCN(C(C)C)CC1.
What is the InChIKey of 6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-N-[3-methoxy-4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]-2-morpholin-4-ylpyrimidin-4-amine?
The InChIKey is JRTWKORVIFDHNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F3N7O3/c1-18(2)38-8-6-20(7-9-38)42-24-5-4-19(14-25(24)40-3)35-27-16-23(36-28(37-27)39-10-12-41-13-11-39)21-17-34-26(33)15-22(21)29(30,31)32/h4-5,14-18,20H,6-13H2,1-3H3,(H2,33,34)(H,35,36,37).
What are the key properties of 6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-N-[3-methoxy-4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]-2-morpholin-4-ylpyrimidin-4-amine?
6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-N-[3-methoxy-4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]-2-morpholin-4-ylpyrimidin-4-amine has a molecular weight of 587.65 g/mol, XLogP of 4.98, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-N-[3-methoxy-4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]-2-morpholin-4-ylpyrimidin-4-amine is sourced from PubChem (CID 59507525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).