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

C28H34F3N7O2 — CID 59507494

IUPAC6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-yl-N-[4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]pyrimidin-4-amine
SMILESCC(C)N1CCC(Oc2ccc(Nc3cc(-c4cnc(N)cc4C(F)(F)F)nc(N4CCOCC4)n3)cc2)CC1
InChIInChI=1S/C28H34F3N7O2/c1-18(2)37-9-7-21(8-10-37)40-20-5-3-19(4-6-20)34-26-16-24(35-27(36-26)38-11-13-39-14-12-38)22-17-33-25(32)15-23(22)28(29,30)31/h3-6,15-18,21H,7-14H2,1-2H3,(H2,32,33)(H,34,35,36)
InChIKeyONFWLFUSCUBPIH-UHFFFAOYSA-N
MW557.62 g/mol
LogP4.97
Rot. Bonds7

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

6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-yl-N-[4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]pyrimidin-4-amine (PubChem CID 59507494) has the molecular formula C28H34F3N7O2 and a molecular weight of 557.62 g/mol. Its IUPAC name is 6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-yl-N-[4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-yl-N-[4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]pyrimidin-4-amine
PubChem CID59507494
Molecular FormulaC28H34F3N7O2
Molecular Weight557.62 g/mol
Exact Mass557.27
IUPAC Name6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-yl-N-[4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]pyrimidin-4-amine
SMILESCC(C)N1CCC(Oc2ccc(Nc3cc(-c4cnc(N)cc4C(F)(F)F)nc(N4CCOCC4)n3)cc2)CC1
InChIInChI=1S/C28H34F3N7O2/c1-18(2)37-9-7-21(8-10-37)40-20-5-3-19(4-6-20)34-26-16-24(35-27(36-26)38-11-13-39-14-12-38)22-17-33-25(32)15-23(22)28(29,30)31/h3-6,15-18,21H,7-14H2,1-2H3,(H2,32,33)(H,34,35,36)
InChIKeyONFWLFUSCUBPIH-UHFFFAOYSA-N
XLogP4.97
TPSA101.66 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.62
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-yl-N-[4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]pyrimidin-4-amine?
The IUPAC name of 6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-yl-N-[4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]pyrimidin-4-amine (CID 59507494) is 6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-yl-N-[4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]pyrimidin-4-amine.
What is the SMILES notation for 6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-yl-N-[4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]pyrimidin-4-amine?
The canonical SMILES for 6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-yl-N-[4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]pyrimidin-4-amine is CC(C)N1CCC(Oc2ccc(Nc3cc(-c4cnc(N)cc4C(F)(F)F)nc(N4CCOCC4)n3)cc2)CC1.
What is the InChIKey of 6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-yl-N-[4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]pyrimidin-4-amine?
The InChIKey is ONFWLFUSCUBPIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F3N7O2/c1-18(2)37-9-7-21(8-10-37)40-20-5-3-19(4-6-20)34-26-16-24(35-27(36-26)38-11-13-39-14-12-38)22-17-33-25(32)15-23(22)28(29,30)31/h3-6,15-18,21H,7-14H2,1-2H3,(H2,32,33)(H,34,35,36).
What are the key properties of 6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-yl-N-[4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]pyrimidin-4-amine?
6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-yl-N-[4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]pyrimidin-4-amine has a molecular weight of 557.62 g/mol, XLogP of 4.97, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-2-morpholin-4-yl-N-[4-(1-propan-2-ylpiperidin-4-yl)oxyphenyl]pyrimidin-4-amine is sourced from PubChem (CID 59507494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).