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

C24H25FN8O — CID 56926701

IUPAC(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-[6-[[(2R,3R)-2-(4-fluorophenyl)pyrrolidin-3-yl]amino]pyrazin-2-yl]methanone
SMILESCC(C)n1cc(C(=O)c2cncc(N[C@@H]3CCN[C@@H]3c3ccc(F)cc3)n2)c2c(N)ncnc21
InChIInChI=1S/C24H25FN8O/c1-13(2)33-11-16(20-23(26)29-12-30-24(20)33)22(34)18-9-27-10-19(32-18)31-17-7-8-28-21(17)14-3-5-15(25)6-4-14/h3-6,9-13,17,21,28H,7-8H2,1-2H3,(H,31,32)(H2,26,29,30)/t17-,21-/m1/s1
InChIKeyBPVKBARHCLRGKI-DYESRHJHSA-N
MW460.52 g/mol
LogP3.27
Rot. Bonds6

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

(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-[6-[[(2R,3R)-2-(4-fluorophenyl)pyrrolidin-3-yl]amino]pyrazin-2-yl]methanone (PubChem CID 56926701) has the molecular formula C24H25FN8O and a molecular weight of 460.52 g/mol. Its IUPAC name is (4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-[6-[[(2R,3R)-2-(4-fluorophenyl)pyrrolidin-3-yl]amino]pyrazin-2-yl]methanone.

Molecular Properties

Compound Name(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-[6-[[(2R,3R)-2-(4-fluorophenyl)pyrrolidin-3-yl]amino]pyrazin-2-yl]methanone
PubChem CID56926701
Molecular FormulaC24H25FN8O
Molecular Weight460.52 g/mol
Exact Mass460.21
IUPAC Name(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-[6-[[(2R,3R)-2-(4-fluorophenyl)pyrrolidin-3-yl]amino]pyrazin-2-yl]methanone
SMILESCC(C)n1cc(C(=O)c2cncc(N[C@@H]3CCN[C@@H]3c3ccc(F)cc3)n2)c2c(N)ncnc21
InChIInChI=1S/C24H25FN8O/c1-13(2)33-11-16(20-23(26)29-12-30-24(20)33)22(34)18-9-27-10-19(32-18)31-17-7-8-28-21(17)14-3-5-15(25)6-4-14/h3-6,9-13,17,21,28H,7-8H2,1-2H3,(H,31,32)(H2,26,29,30)/t17-,21-/m1/s1
InChIKeyBPVKBARHCLRGKI-DYESRHJHSA-N
XLogP3.27
TPSA123.64 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.52
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-[6-[[(2R,3R)-2-(4-fluorophenyl)pyrrolidin-3-yl]amino]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-[[(2R,3R)-2-(4-fluorophenyl)pyrrolidin-3-yl]amino]pyrazin-2-yl]methanone?
The IUPAC name of (4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-[6-[[(2R,3R)-2-(4-fluorophenyl)pyrrolidin-3-yl]amino]pyrazin-2-yl]methanone (CID 56926701) is (4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-[6-[[(2R,3R)-2-(4-fluorophenyl)pyrrolidin-3-yl]amino]pyrazin-2-yl]methanone.
What is the SMILES notation for (4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-[6-[[(2R,3R)-2-(4-fluorophenyl)pyrrolidin-3-yl]amino]pyrazin-2-yl]methanone?
The canonical SMILES for (4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-[6-[[(2R,3R)-2-(4-fluorophenyl)pyrrolidin-3-yl]amino]pyrazin-2-yl]methanone is CC(C)n1cc(C(=O)c2cncc(N[C@@H]3CCN[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-[[(2R,3R)-2-(4-fluorophenyl)pyrrolidin-3-yl]amino]pyrazin-2-yl]methanone?
The InChIKey is BPVKBARHCLRGKI-DYESRHJHSA-N. The full InChI is InChI=1S/C24H25FN8O/c1-13(2)33-11-16(20-23(26)29-12-30-24(20)33)22(34)18-9-27-10-19(32-18)31-17-7-8-28-21(17)14-3-5-15(25)6-4-14/h3-6,9-13,17,21,28H,7-8H2,1-2H3,(H,31,32)(H2,26,29,30)/t17-,21-/m1/s1.
What are the key properties of (4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-[6-[[(2R,3R)-2-(4-fluorophenyl)pyrrolidin-3-yl]amino]pyrazin-2-yl]methanone?
(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-[6-[[(2R,3R)-2-(4-fluorophenyl)pyrrolidin-3-yl]amino]pyrazin-2-yl]methanone has a molecular weight of 460.52 g/mol, XLogP of 3.27, 6 rotatable bonds, 3 hydrogen bond donors, and 9 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-[[(2R,3R)-2-(4-fluorophenyl)pyrrolidin-3-yl]amino]pyrazin-2-yl]methanone is sourced from PubChem (CID 56926701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).