7-(3,4-difluorophenyl)-4-N,5,5-trimethyl-2-N-[(1S,5R)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-6H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

C27H32F2N8 — CID 138678600

IUPAC7-(3,4-difluorophenyl)-4-N,5,5-trimethyl-2-N-[(1S,5R)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-6H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
SMILESCNc1nc(NC2[C@@H]3CC[C@H]2CN(c2cc(C)ncn2)C3)nc2c1C(C)(C)CN2c1ccc(F)c(F)c1
InChIInChI=1S/C27H32F2N8/c1-15-9-21(32-14-31-15)36-11-16-5-6-17(12-36)23(16)33-26-34-24(30-4)22-25(35-26)37(13-27(22,2)3)18-7-8-19(28)20(29)10-18/h7-10,14,16-17,23H,5-6,11-13H2,1-4H3,(H2,30,33,34,35)/t16-,17+,23?
InChIKeyXDOGYAQDGOODKO-NWMVZANLSA-N
MW506.61 g/mol
LogP4.65
Rot. Bonds5

About 7-(3,4-difluorophenyl)-4-N,5,5-trimethyl-2-N-[(1S,5R)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-6H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

7-(3,4-difluorophenyl)-4-N,5,5-trimethyl-2-N-[(1S,5R)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-6H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (PubChem CID 138678600) has the molecular formula C27H32F2N8 and a molecular weight of 506.61 g/mol. Its IUPAC name is 7-(3,4-difluorophenyl)-4-N,5,5-trimethyl-2-N-[(1S,5R)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-6H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name7-(3,4-difluorophenyl)-4-N,5,5-trimethyl-2-N-[(1S,5R)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-6H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
PubChem CID138678600
Molecular FormulaC27H32F2N8
Molecular Weight506.61 g/mol
Exact Mass506.27
IUPAC Name7-(3,4-difluorophenyl)-4-N,5,5-trimethyl-2-N-[(1S,5R)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-6H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
SMILESCNc1nc(NC2[C@@H]3CC[C@H]2CN(c2cc(C)ncn2)C3)nc2c1C(C)(C)CN2c1ccc(F)c(F)c1
InChIInChI=1S/C27H32F2N8/c1-15-9-21(32-14-31-15)36-11-16-5-6-17(12-36)23(16)33-26-34-24(30-4)22-25(35-26)37(13-27(22,2)3)18-7-8-19(28)20(29)10-18/h7-10,14,16-17,23H,5-6,11-13H2,1-4H3,(H2,30,33,34,35)/t16-,17+,23?
InChIKeyXDOGYAQDGOODKO-NWMVZANLSA-N
XLogP4.65
TPSA82.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.61
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 7-(3,4-difluorophenyl)-4-N,5,5-trimethyl-2-N-[(1S,5R)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-6H-pyrrolo[2,3-d]pyrimidine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(3,4-difluorophenyl)-4-N,5,5-trimethyl-2-N-[(1S,5R)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-6H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The IUPAC name of 7-(3,4-difluorophenyl)-4-N,5,5-trimethyl-2-N-[(1S,5R)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-6H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (CID 138678600) is 7-(3,4-difluorophenyl)-4-N,5,5-trimethyl-2-N-[(1S,5R)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-6H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 7-(3,4-difluorophenyl)-4-N,5,5-trimethyl-2-N-[(1S,5R)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-6H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The canonical SMILES for 7-(3,4-difluorophenyl)-4-N,5,5-trimethyl-2-N-[(1S,5R)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-6H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is CNc1nc(NC2[C@@H]3CC[C@H]2CN(c2cc(C)ncn2)C3)nc2c1C(C)(C)CN2c1ccc(F)c(F)c1.
What is the InChIKey of 7-(3,4-difluorophenyl)-4-N,5,5-trimethyl-2-N-[(1S,5R)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-6H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The InChIKey is XDOGYAQDGOODKO-NWMVZANLSA-N. The full InChI is InChI=1S/C27H32F2N8/c1-15-9-21(32-14-31-15)36-11-16-5-6-17(12-36)23(16)33-26-34-24(30-4)22-25(35-26)37(13-27(22,2)3)18-7-8-19(28)20(29)10-18/h7-10,14,16-17,23H,5-6,11-13H2,1-4H3,(H2,30,33,34,35)/t16-,17+,23?.
What are the key properties of 7-(3,4-difluorophenyl)-4-N,5,5-trimethyl-2-N-[(1S,5R)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-6H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
7-(3,4-difluorophenyl)-4-N,5,5-trimethyl-2-N-[(1S,5R)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-6H-pyrrolo[2,3-d]pyrimidine-2,4-diamine has a molecular weight of 506.61 g/mol, XLogP of 4.65, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,4-difluorophenyl)-4-N,5,5-trimethyl-2-N-[(1S,5R)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-6H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 138678600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).