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

C29H34N6O2 — CID 155310016

IUPAC[(1R)-4-[4-amino-6-[6-(3-methoxyprop-1-ynyl)-4-methyl-3-pyridinyl]-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]cyclohex-3-en-1-yl]-[(2R)-2-methylpyrrolidin-1-yl]methanone
SMILESCOCC#Cc1cc(C)c(-c2c(C3=CC[C@H](C(=O)N4CCC[C@H]4C)CC3)c3c(N)ncnc3n2C)cn1
InChIInChI=1S/C29H34N6O2/c1-18-15-22(8-6-14-37-4)31-16-23(18)26-24(25-27(30)32-17-33-28(25)34(26)3)20-9-11-21(12-10-20)29(36)35-13-5-7-19(35)2/h9,15-17,19,21H,5,7,10-14H2,1-4H3,(H2,30,32,33)/t19-,21+/m1/s1
InChIKeyOXYIYFIZUDQZCH-CTNGQTDRSA-N
MW498.63 g/mol
LogP4.11
Rot. Bonds4

About [(1R)-4-[4-amino-6-[6-(3-methoxyprop-1-ynyl)-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-(3-methoxyprop-1-ynyl)-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 155310016) has the molecular formula C29H34N6O2 and a molecular weight of 498.63 g/mol. Its IUPAC name is [(1R)-4-[4-amino-6-[6-(3-methoxyprop-1-ynyl)-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-(3-methoxyprop-1-ynyl)-4-methyl-3-pyridinyl]-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]cyclohex-3-en-1-yl]-[(2R)-2-methylpyrrolidin-1-yl]methanone
PubChem CID155310016
Molecular FormulaC29H34N6O2
Molecular Weight498.63 g/mol
Exact Mass498.27
IUPAC Name[(1R)-4-[4-amino-6-[6-(3-methoxyprop-1-ynyl)-4-methyl-3-pyridinyl]-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]cyclohex-3-en-1-yl]-[(2R)-2-methylpyrrolidin-1-yl]methanone
SMILESCOCC#Cc1cc(C)c(-c2c(C3=CC[C@H](C(=O)N4CCC[C@H]4C)CC3)c3c(N)ncnc3n2C)cn1
InChIInChI=1S/C29H34N6O2/c1-18-15-22(8-6-14-37-4)31-16-23(18)26-24(25-27(30)32-17-33-28(25)34(26)3)20-9-11-21(12-10-20)29(36)35-13-5-7-19(35)2/h9,15-17,19,21H,5,7,10-14H2,1-4H3,(H2,30,32,33)/t19-,21+/m1/s1
InChIKeyOXYIYFIZUDQZCH-CTNGQTDRSA-N
XLogP4.11
TPSA99.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.63
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1R)-4-[4-amino-6-[6-(3-methoxyprop-1-ynyl)-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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Frequently Asked Questions

What is the IUPAC name of [(1R)-4-[4-amino-6-[6-(3-methoxyprop-1-ynyl)-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-(3-methoxyprop-1-ynyl)-4-methyl-3-pyridinyl]-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]cyclohex-3-en-1-yl]-[(2R)-2-methylpyrrolidin-1-yl]methanone (CID 155310016) is [(1R)-4-[4-amino-6-[6-(3-methoxyprop-1-ynyl)-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-(3-methoxyprop-1-ynyl)-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-(3-methoxyprop-1-ynyl)-4-methyl-3-pyridinyl]-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]cyclohex-3-en-1-yl]-[(2R)-2-methylpyrrolidin-1-yl]methanone is COCC#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-(3-methoxyprop-1-ynyl)-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 OXYIYFIZUDQZCH-CTNGQTDRSA-N. The full InChI is InChI=1S/C29H34N6O2/c1-18-15-22(8-6-14-37-4)31-16-23(18)26-24(25-27(30)32-17-33-28(25)34(26)3)20-9-11-21(12-10-20)29(36)35-13-5-7-19(35)2/h9,15-17,19,21H,5,7,10-14H2,1-4H3,(H2,30,32,33)/t19-,21+/m1/s1.
What are the key properties of [(1R)-4-[4-amino-6-[6-(3-methoxyprop-1-ynyl)-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-(3-methoxyprop-1-ynyl)-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 498.63 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-4-[4-amino-6-[6-(3-methoxyprop-1-ynyl)-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 155310016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).