7-(4-fluorophenyl)-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

C27H33FN8 — CID 138678573

IUPAC7-(4-fluorophenyl)-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)cc1
InChIInChI=1S/C27H33FN8/c1-16-11-21(31-15-30-16)35-12-17-5-6-18(13-35)23(17)32-26-33-24(29-4)22-25(34-26)36(14-27(22,2)3)20-9-7-19(28)8-10-20/h7-11,15,17-18,23H,5-6,12-14H2,1-4H3,(H2,29,32,33,34)/t17-,18+,23?
InChIKeyHHXRPRGSDLJKSA-NHJWOMDBSA-N
MW488.62 g/mol
LogP4.51
Rot. Bonds5

About 7-(4-fluorophenyl)-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-(4-fluorophenyl)-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 138678573) has the molecular formula C27H33FN8 and a molecular weight of 488.62 g/mol. Its IUPAC name is 7-(4-fluorophenyl)-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-(4-fluorophenyl)-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 CID138678573
Molecular FormulaC27H33FN8
Molecular Weight488.62 g/mol
Exact Mass488.28
IUPAC Name7-(4-fluorophenyl)-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)cc1
InChIInChI=1S/C27H33FN8/c1-16-11-21(31-15-30-16)35-12-17-5-6-18(13-35)23(17)32-26-33-24(29-4)22-25(34-26)36(14-27(22,2)3)20-9-7-19(28)8-10-20/h7-11,15,17-18,23H,5-6,12-14H2,1-4H3,(H2,29,32,33,34)/t17-,18+,23?
InChIKeyHHXRPRGSDLJKSA-NHJWOMDBSA-N
XLogP4.51
TPSA82.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.62
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 7-(4-fluorophenyl)-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-(4-fluorophenyl)-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-(4-fluorophenyl)-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 138678573) is 7-(4-fluorophenyl)-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-(4-fluorophenyl)-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-(4-fluorophenyl)-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)cc1.
What is the InChIKey of 7-(4-fluorophenyl)-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 HHXRPRGSDLJKSA-NHJWOMDBSA-N. The full InChI is InChI=1S/C27H33FN8/c1-16-11-21(31-15-30-16)35-12-17-5-6-18(13-35)23(17)32-26-33-24(29-4)22-25(34-26)36(14-27(22,2)3)20-9-7-19(28)8-10-20/h7-11,15,17-18,23H,5-6,12-14H2,1-4H3,(H2,29,32,33,34)/t17-,18+,23?.
What are the key properties of 7-(4-fluorophenyl)-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-(4-fluorophenyl)-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 488.62 g/mol, XLogP of 4.51, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-fluorophenyl)-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 138678573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).