[(1S)-4-[4-amino-6-(6-ethynyl-2-fluoro-4-methyl-3-pyridinyl)-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]cyclohex-3-en-1-yl]-[(2R)-2-methylpyrrolidin-1-yl]methanone

C27H29FN6O — CID 168817833

IUPAC[(1S)-4-[4-amino-6-(6-ethynyl-2-fluoro-4-methyl-3-pyridinyl)-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]cyclohex-3-en-1-yl]-[(2R)-2-methylpyrrolidin-1-yl]methanone
SMILESC#Cc1cc(C)c(-c2c(C3=CC[C@@H](C(=O)N4CCC[C@H]4C)CC3)c3c(N)ncnc3n2C)c(F)n1
InChIInChI=1S/C27H29FN6O/c1-5-19-13-15(2)20(24(28)32-19)23-21(22-25(29)30-14-31-26(22)33(23)4)17-8-10-18(11-9-17)27(35)34-12-6-7-16(34)3/h1,8,13-14,16,18H,6-7,9-12H2,2-4H3,(H2,29,30,31)/t16-,18-/m1/s1
InChIKeyBYKORYSVWGAAJF-SJLPKXTDSA-N
MW472.57 g/mol
LogP4.24
Rot. Bonds3

About [(1S)-4-[4-amino-6-(6-ethynyl-2-fluoro-4-methyl-3-pyridinyl)-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]cyclohex-3-en-1-yl]-[(2R)-2-methylpyrrolidin-1-yl]methanone

[(1S)-4-[4-amino-6-(6-ethynyl-2-fluoro-4-methyl-3-pyridinyl)-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]cyclohex-3-en-1-yl]-[(2R)-2-methylpyrrolidin-1-yl]methanone (PubChem CID 168817833) has the molecular formula C27H29FN6O and a molecular weight of 472.57 g/mol. Its IUPAC name is [(1S)-4-[4-amino-6-(6-ethynyl-2-fluoro-4-methyl-3-pyridinyl)-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]cyclohex-3-en-1-yl]-[(2R)-2-methylpyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[(1S)-4-[4-amino-6-(6-ethynyl-2-fluoro-4-methyl-3-pyridinyl)-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]cyclohex-3-en-1-yl]-[(2R)-2-methylpyrrolidin-1-yl]methanone
PubChem CID168817833
Molecular FormulaC27H29FN6O
Molecular Weight472.57 g/mol
Exact Mass472.24
IUPAC Name[(1S)-4-[4-amino-6-(6-ethynyl-2-fluoro-4-methyl-3-pyridinyl)-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]cyclohex-3-en-1-yl]-[(2R)-2-methylpyrrolidin-1-yl]methanone
SMILESC#Cc1cc(C)c(-c2c(C3=CC[C@@H](C(=O)N4CCC[C@H]4C)CC3)c3c(N)ncnc3n2C)c(F)n1
InChIInChI=1S/C27H29FN6O/c1-5-19-13-15(2)20(24(28)32-19)23-21(22-25(29)30-14-31-26(22)33(23)4)17-8-10-18(11-9-17)27(35)34-12-6-7-16(34)3/h1,8,13-14,16,18H,6-7,9-12H2,2-4H3,(H2,29,30,31)/t16-,18-/m1/s1
InChIKeyBYKORYSVWGAAJF-SJLPKXTDSA-N
XLogP4.24
TPSA89.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.57
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [(1S)-4-[4-amino-6-(6-ethynyl-2-fluoro-4-methyl-3-pyridinyl)-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]cyclohex-3-en-1-yl]-[(2R)-2-methylpyrrolidin-1-yl]methanone with MolForge

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Related Compounds

CID 53469059
CID 53469059
CID 53469448
CID 53469448
CID 57519740
CID 57519740
CID 44444867
CID 44444867
CID 53467178
CID 53467178
CID 53467824
CID 53467824
CID 53468254
CID 53468254
CID 53469060
CID 53469060
CID 66561090
CID 66561090
CID 66561167
CID 66561167
CID 66823478
CID 66823478
CID 44415978
CID 44415978

Frequently Asked Questions

What is the IUPAC name of [(1S)-4-[4-amino-6-(6-ethynyl-2-fluoro-4-methyl-3-pyridinyl)-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]cyclohex-3-en-1-yl]-[(2R)-2-methylpyrrolidin-1-yl]methanone?
The IUPAC name of [(1S)-4-[4-amino-6-(6-ethynyl-2-fluoro-4-methyl-3-pyridinyl)-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]cyclohex-3-en-1-yl]-[(2R)-2-methylpyrrolidin-1-yl]methanone (CID 168817833) is [(1S)-4-[4-amino-6-(6-ethynyl-2-fluoro-4-methyl-3-pyridinyl)-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]cyclohex-3-en-1-yl]-[(2R)-2-methylpyrrolidin-1-yl]methanone.
What is the SMILES notation for [(1S)-4-[4-amino-6-(6-ethynyl-2-fluoro-4-methyl-3-pyridinyl)-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]cyclohex-3-en-1-yl]-[(2R)-2-methylpyrrolidin-1-yl]methanone?
The canonical SMILES for [(1S)-4-[4-amino-6-(6-ethynyl-2-fluoro-4-methyl-3-pyridinyl)-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]cyclohex-3-en-1-yl]-[(2R)-2-methylpyrrolidin-1-yl]methanone is C#Cc1cc(C)c(-c2c(C3=CC[C@@H](C(=O)N4CCC[C@H]4C)CC3)c3c(N)ncnc3n2C)c(F)n1.
What is the InChIKey of [(1S)-4-[4-amino-6-(6-ethynyl-2-fluoro-4-methyl-3-pyridinyl)-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]cyclohex-3-en-1-yl]-[(2R)-2-methylpyrrolidin-1-yl]methanone?
The InChIKey is BYKORYSVWGAAJF-SJLPKXTDSA-N. The full InChI is InChI=1S/C27H29FN6O/c1-5-19-13-15(2)20(24(28)32-19)23-21(22-25(29)30-14-31-26(22)33(23)4)17-8-10-18(11-9-17)27(35)34-12-6-7-16(34)3/h1,8,13-14,16,18H,6-7,9-12H2,2-4H3,(H2,29,30,31)/t16-,18-/m1/s1.
What are the key properties of [(1S)-4-[4-amino-6-(6-ethynyl-2-fluoro-4-methyl-3-pyridinyl)-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]cyclohex-3-en-1-yl]-[(2R)-2-methylpyrrolidin-1-yl]methanone?
[(1S)-4-[4-amino-6-(6-ethynyl-2-fluoro-4-methyl-3-pyridinyl)-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]cyclohex-3-en-1-yl]-[(2R)-2-methylpyrrolidin-1-yl]methanone has a molecular weight of 472.57 g/mol, XLogP of 4.24, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-4-[4-amino-6-(6-ethynyl-2-fluoro-4-methyl-3-pyridinyl)-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]cyclohex-3-en-1-yl]-[(2R)-2-methylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 168817833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).