1-[3-[4-amino-5-(4-cyclopropylsulfonylphenyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one

C23H25N5O3S — CID 155309061

IUPAC1-[3-[4-amino-5-(4-cyclopropylsulfonylphenyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(c2c(-c3ccc(S(=O)(=O)C4CC4)cc3)c3c(N)ncnc3n2C)C1
InChIInChI=1S/C23H25N5O3S/c1-3-18(29)28-11-10-15(12-28)21-19(20-22(24)25-13-26-23(20)27(21)2)14-4-6-16(7-5-14)32(30,31)17-8-9-17/h3-7,13,15,17H,1,8-12H2,2H3,(H2,24,25,26)
InChIKeyVCTBQZCBXLWPBK-UHFFFAOYSA-N
MW451.55 g/mol
LogP2.66
Rot. Bonds5

About 1-[3-[4-amino-5-(4-cyclopropylsulfonylphenyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one

1-[3-[4-amino-5-(4-cyclopropylsulfonylphenyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 155309061) has the molecular formula C23H25N5O3S and a molecular weight of 451.55 g/mol. Its IUPAC name is 1-[3-[4-amino-5-(4-cyclopropylsulfonylphenyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[4-amino-5-(4-cyclopropylsulfonylphenyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID155309061
Molecular FormulaC23H25N5O3S
Molecular Weight451.55 g/mol
Exact Mass451.17
IUPAC Name1-[3-[4-amino-5-(4-cyclopropylsulfonylphenyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(c2c(-c3ccc(S(=O)(=O)C4CC4)cc3)c3c(N)ncnc3n2C)C1
InChIInChI=1S/C23H25N5O3S/c1-3-18(29)28-11-10-15(12-28)21-19(20-22(24)25-13-26-23(20)27(21)2)14-4-6-16(7-5-14)32(30,31)17-8-9-17/h3-7,13,15,17H,1,8-12H2,2H3,(H2,24,25,26)
InChIKeyVCTBQZCBXLWPBK-UHFFFAOYSA-N
XLogP2.66
TPSA111.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.55
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-amino-5-(4-cyclopropylsulfonylphenyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[4-amino-5-(4-cyclopropylsulfonylphenyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one (CID 155309061) is 1-[3-[4-amino-5-(4-cyclopropylsulfonylphenyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[4-amino-5-(4-cyclopropylsulfonylphenyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[4-amino-5-(4-cyclopropylsulfonylphenyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(c2c(-c3ccc(S(=O)(=O)C4CC4)cc3)c3c(N)ncnc3n2C)C1.
What is the InChIKey of 1-[3-[4-amino-5-(4-cyclopropylsulfonylphenyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is VCTBQZCBXLWPBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O3S/c1-3-18(29)28-11-10-15(12-28)21-19(20-22(24)25-13-26-23(20)27(21)2)14-4-6-16(7-5-14)32(30,31)17-8-9-17/h3-7,13,15,17H,1,8-12H2,2H3,(H2,24,25,26).
What are the key properties of 1-[3-[4-amino-5-(4-cyclopropylsulfonylphenyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one?
1-[3-[4-amino-5-(4-cyclopropylsulfonylphenyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 451.55 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-amino-5-(4-cyclopropylsulfonylphenyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 155309061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).