4-N-[(7R,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl]-6-[3-chloro-4-[(3S,4S)-3-fluoropiperidin-4-yl]oxyphenyl]-5-fluoropyrimidine-2,4-diamine

C25H33ClF2N6O — CID 121289720

IUPAC4-N-[(7R,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl]-6-[3-chloro-4-[(3S,4S)-3-fluoropiperidin-4-yl]oxyphenyl]-5-fluoropyrimidine-2,4-diamine
SMILESCC1(C)C[C@H](Nc2nc(N)nc(-c3ccc(O[C@H]4CCNC[C@@H]4F)c(Cl)c3)c2F)C[C@@H]2CCCN21
InChIInChI=1S/C25H33ClF2N6O/c1-25(2)12-15(11-16-4-3-9-34(16)25)31-23-21(28)22(32-24(29)33-23)14-5-6-19(17(26)10-14)35-20-7-8-30-13-18(20)27/h5-6,10,15-16,18,20,30H,3-4,7-9,11-13H2,1-2H3,(H3,29,31,32,33)/t15-,16+,18+,20+/m1/s1
InChIKeyJVGPVHVMUROADL-JMVFIXPQSA-N
MW507.03 g/mol
LogP4.41
Rot. Bonds5

About 4-N-[(7R,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl]-6-[3-chloro-4-[(3S,4S)-3-fluoropiperidin-4-yl]oxyphenyl]-5-fluoropyrimidine-2,4-diamine

4-N-[(7R,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl]-6-[3-chloro-4-[(3S,4S)-3-fluoropiperidin-4-yl]oxyphenyl]-5-fluoropyrimidine-2,4-diamine (PubChem CID 121289720) has the molecular formula C25H33ClF2N6O and a molecular weight of 507.03 g/mol. Its IUPAC name is 4-N-[(7R,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl]-6-[3-chloro-4-[(3S,4S)-3-fluoropiperidin-4-yl]oxyphenyl]-5-fluoropyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[(7R,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl]-6-[3-chloro-4-[(3S,4S)-3-fluoropiperidin-4-yl]oxyphenyl]-5-fluoropyrimidine-2,4-diamine
PubChem CID121289720
Molecular FormulaC25H33ClF2N6O
Molecular Weight507.03 g/mol
Exact Mass506.24
IUPAC Name4-N-[(7R,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl]-6-[3-chloro-4-[(3S,4S)-3-fluoropiperidin-4-yl]oxyphenyl]-5-fluoropyrimidine-2,4-diamine
SMILESCC1(C)C[C@H](Nc2nc(N)nc(-c3ccc(O[C@H]4CCNC[C@@H]4F)c(Cl)c3)c2F)C[C@@H]2CCCN21
InChIInChI=1S/C25H33ClF2N6O/c1-25(2)12-15(11-16-4-3-9-34(16)25)31-23-21(28)22(32-24(29)33-23)14-5-6-19(17(26)10-14)35-20-7-8-30-13-18(20)27/h5-6,10,15-16,18,20,30H,3-4,7-9,11-13H2,1-2H3,(H3,29,31,32,33)/t15-,16+,18+,20+/m1/s1
InChIKeyJVGPVHVMUROADL-JMVFIXPQSA-N
XLogP4.41
TPSA88.33 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.03
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-N-[(7R,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl]-6-[3-chloro-4-[(3S,4S)-3-fluoropiperidin-4-yl]oxyphenyl]-5-fluoropyrimidine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-N-[(7R,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl]-6-[3-chloro-4-[(3S,4S)-3-fluoropiperidin-4-yl]oxyphenyl]-5-fluoropyrimidine-2,4-diamine?
The IUPAC name of 4-N-[(7R,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl]-6-[3-chloro-4-[(3S,4S)-3-fluoropiperidin-4-yl]oxyphenyl]-5-fluoropyrimidine-2,4-diamine (CID 121289720) is 4-N-[(7R,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl]-6-[3-chloro-4-[(3S,4S)-3-fluoropiperidin-4-yl]oxyphenyl]-5-fluoropyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[(7R,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl]-6-[3-chloro-4-[(3S,4S)-3-fluoropiperidin-4-yl]oxyphenyl]-5-fluoropyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[(7R,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl]-6-[3-chloro-4-[(3S,4S)-3-fluoropiperidin-4-yl]oxyphenyl]-5-fluoropyrimidine-2,4-diamine is CC1(C)C[C@H](Nc2nc(N)nc(-c3ccc(O[C@H]4CCNC[C@@H]4F)c(Cl)c3)c2F)C[C@@H]2CCCN21.
What is the InChIKey of 4-N-[(7R,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl]-6-[3-chloro-4-[(3S,4S)-3-fluoropiperidin-4-yl]oxyphenyl]-5-fluoropyrimidine-2,4-diamine?
The InChIKey is JVGPVHVMUROADL-JMVFIXPQSA-N. The full InChI is InChI=1S/C25H33ClF2N6O/c1-25(2)12-15(11-16-4-3-9-34(16)25)31-23-21(28)22(32-24(29)33-23)14-5-6-19(17(26)10-14)35-20-7-8-30-13-18(20)27/h5-6,10,15-16,18,20,30H,3-4,7-9,11-13H2,1-2H3,(H3,29,31,32,33)/t15-,16+,18+,20+/m1/s1.
What are the key properties of 4-N-[(7R,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl]-6-[3-chloro-4-[(3S,4S)-3-fluoropiperidin-4-yl]oxyphenyl]-5-fluoropyrimidine-2,4-diamine?
4-N-[(7R,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl]-6-[3-chloro-4-[(3S,4S)-3-fluoropiperidin-4-yl]oxyphenyl]-5-fluoropyrimidine-2,4-diamine has a molecular weight of 507.03 g/mol, XLogP of 4.41, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(7R,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl]-6-[3-chloro-4-[(3S,4S)-3-fluoropiperidin-4-yl]oxyphenyl]-5-fluoropyrimidine-2,4-diamine is sourced from PubChem (CID 121289720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).