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

C25H27N7O2 — CID 155309247

IUPAC1-[4-[4-[4-amino-5-(4-methoxyphenyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(n2cc(-c3c(-c4ccc(OC)cc4)c4c(N)ncnc4n3C)cn2)CC1
InChIInChI=1S/C25H27N7O2/c1-4-20(33)31-11-9-18(10-12-31)32-14-17(13-29-32)23-21(16-5-7-19(34-3)8-6-16)22-24(26)27-15-28-25(22)30(23)2/h4-8,13-15,18H,1,9-12H2,2-3H3,(H2,26,27,28)
InChIKeyOFMAUYMYDMNPGL-UHFFFAOYSA-N
MW457.54 g/mol
LogP3.44
Rot. Bonds5

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

1-[4-[4-[4-amino-5-(4-methoxyphenyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 155309247) has the molecular formula C25H27N7O2 and a molecular weight of 457.54 g/mol. Its IUPAC name is 1-[4-[4-[4-amino-5-(4-methoxyphenyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[4-[4-amino-5-(4-methoxyphenyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one
PubChem CID155309247
Molecular FormulaC25H27N7O2
Molecular Weight457.54 g/mol
Exact Mass457.22
IUPAC Name1-[4-[4-[4-amino-5-(4-methoxyphenyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(n2cc(-c3c(-c4ccc(OC)cc4)c4c(N)ncnc4n3C)cn2)CC1
InChIInChI=1S/C25H27N7O2/c1-4-20(33)31-11-9-18(10-12-31)32-14-17(13-29-32)23-21(16-5-7-19(34-3)8-6-16)22-24(26)27-15-28-25(22)30(23)2/h4-8,13-15,18H,1,9-12H2,2-3H3,(H2,26,27,28)
InChIKeyOFMAUYMYDMNPGL-UHFFFAOYSA-N
XLogP3.44
TPSA104.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.54
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[4-[4-[4-amino-5-(4-methoxyphenyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[4-amino-5-(4-methoxyphenyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[4-[4-amino-5-(4-methoxyphenyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one (CID 155309247) is 1-[4-[4-[4-amino-5-(4-methoxyphenyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[4-[4-amino-5-(4-methoxyphenyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[4-[4-amino-5-(4-methoxyphenyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(n2cc(-c3c(-c4ccc(OC)cc4)c4c(N)ncnc4n3C)cn2)CC1.
What is the InChIKey of 1-[4-[4-[4-amino-5-(4-methoxyphenyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is OFMAUYMYDMNPGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7O2/c1-4-20(33)31-11-9-18(10-12-31)32-14-17(13-29-32)23-21(16-5-7-19(34-3)8-6-16)22-24(26)27-15-28-25(22)30(23)2/h4-8,13-15,18H,1,9-12H2,2-3H3,(H2,26,27,28).
What are the key properties of 1-[4-[4-[4-amino-5-(4-methoxyphenyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one?
1-[4-[4-[4-amino-5-(4-methoxyphenyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 457.54 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[4-amino-5-(4-methoxyphenyl)-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 155309247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).