6-[(7R,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl]-5-fluoro-2-N-[4-piperidin-4-yloxy-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine

C26H34F4N6O — CID 121289718

IUPAC6-[(7R,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl]-5-fluoro-2-N-[4-piperidin-4-yloxy-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
SMILESCC1(C)C[C@H](c2nc(Nc3ccc(OC4CCNCC4)c(C(F)(F)F)c3)nc(N)c2F)C[C@@H]2CCCN21
InChIInChI=1S/C26H34F4N6O/c1-25(2)14-15(12-17-4-3-11-36(17)25)22-21(27)23(31)35-24(34-22)33-16-5-6-20(19(13-16)26(28,29)30)37-18-7-9-32-10-8-18/h5-6,13,15,17-18,32H,3-4,7-12,14H2,1-2H3,(H3,31,33,34,35)/t15-,17+/m1/s1
InChIKeyYLYQZDZWLSKVDD-WBVHZDCISA-N
MW522.59 g/mol
LogP5.21
Rot. Bonds5

About 6-[(7R,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl]-5-fluoro-2-N-[4-piperidin-4-yloxy-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine

6-[(7R,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl]-5-fluoro-2-N-[4-piperidin-4-yloxy-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine (PubChem CID 121289718) has the molecular formula C26H34F4N6O and a molecular weight of 522.59 g/mol. Its IUPAC name is 6-[(7R,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl]-5-fluoro-2-N-[4-piperidin-4-yloxy-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-[(7R,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl]-5-fluoro-2-N-[4-piperidin-4-yloxy-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
PubChem CID121289718
Molecular FormulaC26H34F4N6O
Molecular Weight522.59 g/mol
Exact Mass522.27
IUPAC Name6-[(7R,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl]-5-fluoro-2-N-[4-piperidin-4-yloxy-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
SMILESCC1(C)C[C@H](c2nc(Nc3ccc(OC4CCNCC4)c(C(F)(F)F)c3)nc(N)c2F)C[C@@H]2CCCN21
InChIInChI=1S/C26H34F4N6O/c1-25(2)14-15(12-17-4-3-11-36(17)25)22-21(27)23(31)35-24(34-22)33-16-5-6-20(19(13-16)26(28,29)30)37-18-7-9-32-10-8-18/h5-6,13,15,17-18,32H,3-4,7-12,14H2,1-2H3,(H3,31,33,34,35)/t15-,17+/m1/s1
InChIKeyYLYQZDZWLSKVDD-WBVHZDCISA-N
XLogP5.21
TPSA88.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.59
LogP ≤ 55.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 6-[(7R,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl]-5-fluoro-2-N-[4-piperidin-4-yloxy-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(7R,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl]-5-fluoro-2-N-[4-piperidin-4-yloxy-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 6-[(7R,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl]-5-fluoro-2-N-[4-piperidin-4-yloxy-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine (CID 121289718) is 6-[(7R,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl]-5-fluoro-2-N-[4-piperidin-4-yloxy-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 6-[(7R,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl]-5-fluoro-2-N-[4-piperidin-4-yloxy-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 6-[(7R,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl]-5-fluoro-2-N-[4-piperidin-4-yloxy-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine is CC1(C)C[C@H](c2nc(Nc3ccc(OC4CCNCC4)c(C(F)(F)F)c3)nc(N)c2F)C[C@@H]2CCCN21.
What is the InChIKey of 6-[(7R,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl]-5-fluoro-2-N-[4-piperidin-4-yloxy-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
The InChIKey is YLYQZDZWLSKVDD-WBVHZDCISA-N. The full InChI is InChI=1S/C26H34F4N6O/c1-25(2)14-15(12-17-4-3-11-36(17)25)22-21(27)23(31)35-24(34-22)33-16-5-6-20(19(13-16)26(28,29)30)37-18-7-9-32-10-8-18/h5-6,13,15,17-18,32H,3-4,7-12,14H2,1-2H3,(H3,31,33,34,35)/t15-,17+/m1/s1.
What are the key properties of 6-[(7R,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl]-5-fluoro-2-N-[4-piperidin-4-yloxy-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
6-[(7R,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl]-5-fluoro-2-N-[4-piperidin-4-yloxy-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 522.59 g/mol, XLogP of 5.21, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(7R,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl]-5-fluoro-2-N-[4-piperidin-4-yloxy-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 121289718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).