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

C27H30N6O — CID 155308850

IUPAC[(1R)-4-[4-amino-6-(6-ethynyl-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)cn1
InChIInChI=1S/C27H30N6O/c1-5-20-13-16(2)21(14-29-20)24-22(23-25(28)30-15-31-26(23)32(24)4)18-8-10-19(11-9-18)27(34)33-12-6-7-17(33)3/h1,8,13-15,17,19H,6-7,9-12H2,2-4H3,(H2,28,30,31)/t17-,19+/m1/s1
InChIKeyDJNIFPVHGJZBMS-MJGOQNOKSA-N
MW454.58 g/mol
LogP4.10
Rot. Bonds3

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

[(1R)-4-[4-amino-6-(6-ethynyl-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 155308850) has the molecular formula C27H30N6O and a molecular weight of 454.58 g/mol. Its IUPAC name is [(1R)-4-[4-amino-6-(6-ethynyl-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[(1R)-4-[4-amino-6-(6-ethynyl-4-methyl-3-pyridinyl)-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]cyclohex-3-en-1-yl]-[(2R)-2-methylpyrrolidin-1-yl]methanone
PubChem CID155308850
Molecular FormulaC27H30N6O
Molecular Weight454.58 g/mol
Exact Mass454.25
IUPAC Name[(1R)-4-[4-amino-6-(6-ethynyl-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)cn1
InChIInChI=1S/C27H30N6O/c1-5-20-13-16(2)21(14-29-20)24-22(23-25(28)30-15-31-26(23)32(24)4)18-8-10-19(11-9-18)27(34)33-12-6-7-17(33)3/h1,8,13-15,17,19H,6-7,9-12H2,2-4H3,(H2,28,30,31)/t17-,19+/m1/s1
InChIKeyDJNIFPVHGJZBMS-MJGOQNOKSA-N
XLogP4.10
TPSA89.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.58
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R)-4-[4-amino-6-(6-ethynyl-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 [(1R)-4-[4-amino-6-(6-ethynyl-4-methyl-3-pyridinyl)-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]cyclohex-3-en-1-yl]-[(2R)-2-methylpyrrolidin-1-yl]methanone (CID 155308850) is [(1R)-4-[4-amino-6-(6-ethynyl-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 [(1R)-4-[4-amino-6-(6-ethynyl-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 [(1R)-4-[4-amino-6-(6-ethynyl-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)cn1.
What is the InChIKey of [(1R)-4-[4-amino-6-(6-ethynyl-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 DJNIFPVHGJZBMS-MJGOQNOKSA-N. The full InChI is InChI=1S/C27H30N6O/c1-5-20-13-16(2)21(14-29-20)24-22(23-25(28)30-15-31-26(23)32(24)4)18-8-10-19(11-9-18)27(34)33-12-6-7-17(33)3/h1,8,13-15,17,19H,6-7,9-12H2,2-4H3,(H2,28,30,31)/t17-,19+/m1/s1.
What are the key properties of [(1R)-4-[4-amino-6-(6-ethynyl-4-methyl-3-pyridinyl)-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]cyclohex-3-en-1-yl]-[(2R)-2-methylpyrrolidin-1-yl]methanone?
[(1R)-4-[4-amino-6-(6-ethynyl-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 454.58 g/mol, XLogP of 4.10, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-4-[4-amino-6-(6-ethynyl-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 155308850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).