(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-[6-[[(1R,2R)-2-(4-fluorophenyl)cyclopentyl]-methylamino]pyrazin-2-yl]methanone

C26H28FN7O — CID 56926599

IUPAC(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-[6-[[(1R,2R)-2-(4-fluorophenyl)cyclopentyl]-methylamino]pyrazin-2-yl]methanone
SMILESCC(C)n1cc(C(=O)c2cncc(N(C)[C@@H]3CCC[C@@H]3c3ccc(F)cc3)n2)c2c(N)ncnc21
InChIInChI=1S/C26H28FN7O/c1-15(2)34-13-19(23-25(28)30-14-31-26(23)34)24(35)20-11-29-12-22(32-20)33(3)21-6-4-5-18(21)16-7-9-17(27)10-8-16/h7-15,18,21H,4-6H2,1-3H3,(H2,28,30,31)/t18-,21-/m1/s1
InChIKeyRJLIHNHRYRDQHO-WIYYLYMNSA-N
MW473.56 g/mol
LogP4.53
Rot. Bonds6

About (4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-[6-[[(1R,2R)-2-(4-fluorophenyl)cyclopentyl]-methylamino]pyrazin-2-yl]methanone

(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-[6-[[(1R,2R)-2-(4-fluorophenyl)cyclopentyl]-methylamino]pyrazin-2-yl]methanone (PubChem CID 56926599) has the molecular formula C26H28FN7O and a molecular weight of 473.56 g/mol. Its IUPAC name is (4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-[6-[[(1R,2R)-2-(4-fluorophenyl)cyclopentyl]-methylamino]pyrazin-2-yl]methanone.

Molecular Properties

Compound Name(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-[6-[[(1R,2R)-2-(4-fluorophenyl)cyclopentyl]-methylamino]pyrazin-2-yl]methanone
PubChem CID56926599
Molecular FormulaC26H28FN7O
Molecular Weight473.56 g/mol
Exact Mass473.23
IUPAC Name(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-[6-[[(1R,2R)-2-(4-fluorophenyl)cyclopentyl]-methylamino]pyrazin-2-yl]methanone
SMILESCC(C)n1cc(C(=O)c2cncc(N(C)[C@@H]3CCC[C@@H]3c3ccc(F)cc3)n2)c2c(N)ncnc21
InChIInChI=1S/C26H28FN7O/c1-15(2)34-13-19(23-25(28)30-14-31-26(23)34)24(35)20-11-29-12-22(32-20)33(3)21-6-4-5-18(21)16-7-9-17(27)10-8-16/h7-15,18,21H,4-6H2,1-3H3,(H2,28,30,31)/t18-,21-/m1/s1
InChIKeyRJLIHNHRYRDQHO-WIYYLYMNSA-N
XLogP4.53
TPSA102.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.56
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-[6-[[(1R,2R)-2-(4-fluorophenyl)cyclopentyl]-methylamino]pyrazin-2-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-[6-[[(1R,2R)-2-(4-fluorophenyl)cyclopentyl]-methylamino]pyrazin-2-yl]methanone?
The IUPAC name of (4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-[6-[[(1R,2R)-2-(4-fluorophenyl)cyclopentyl]-methylamino]pyrazin-2-yl]methanone (CID 56926599) is (4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-[6-[[(1R,2R)-2-(4-fluorophenyl)cyclopentyl]-methylamino]pyrazin-2-yl]methanone.
What is the SMILES notation for (4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-[6-[[(1R,2R)-2-(4-fluorophenyl)cyclopentyl]-methylamino]pyrazin-2-yl]methanone?
The canonical SMILES for (4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-[6-[[(1R,2R)-2-(4-fluorophenyl)cyclopentyl]-methylamino]pyrazin-2-yl]methanone is CC(C)n1cc(C(=O)c2cncc(N(C)[C@@H]3CCC[C@@H]3c3ccc(F)cc3)n2)c2c(N)ncnc21.
What is the InChIKey of (4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-[6-[[(1R,2R)-2-(4-fluorophenyl)cyclopentyl]-methylamino]pyrazin-2-yl]methanone?
The InChIKey is RJLIHNHRYRDQHO-WIYYLYMNSA-N. The full InChI is InChI=1S/C26H28FN7O/c1-15(2)34-13-19(23-25(28)30-14-31-26(23)34)24(35)20-11-29-12-22(32-20)33(3)21-6-4-5-18(21)16-7-9-17(27)10-8-16/h7-15,18,21H,4-6H2,1-3H3,(H2,28,30,31)/t18-,21-/m1/s1.
What are the key properties of (4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-[6-[[(1R,2R)-2-(4-fluorophenyl)cyclopentyl]-methylamino]pyrazin-2-yl]methanone?
(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-[6-[[(1R,2R)-2-(4-fluorophenyl)cyclopentyl]-methylamino]pyrazin-2-yl]methanone has a molecular weight of 473.56 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-[6-[[(1R,2R)-2-(4-fluorophenyl)cyclopentyl]-methylamino]pyrazin-2-yl]methanone is sourced from PubChem (CID 56926599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).