1-[4-[4-amino-7-methyl-5-(4-pyrimidin-2-yloxyphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]piperidin-1-yl]prop-2-en-1-one

C25H25N7O2 — CID 155309587

IUPAC1-[4-[4-amino-7-methyl-5-(4-pyrimidin-2-yloxyphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(c2c(-c3ccc(Oc4ncccn4)cc3)c3c(N)ncnc3n2C)CC1
InChIInChI=1S/C25H25N7O2/c1-3-19(33)32-13-9-17(10-14-32)22-20(21-23(26)29-15-30-24(21)31(22)2)16-5-7-18(8-6-16)34-25-27-11-4-12-28-25/h3-8,11-12,15,17H,1,9-10,13-14H2,2H3,(H2,26,29,30)
InChIKeyOZFKMHHDTVVKLT-UHFFFAOYSA-N
MW455.52 g/mol
LogP3.69
Rot. Bonds5

About 1-[4-[4-amino-7-methyl-5-(4-pyrimidin-2-yloxyphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]piperidin-1-yl]prop-2-en-1-one

1-[4-[4-amino-7-methyl-5-(4-pyrimidin-2-yloxyphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 155309587) has the molecular formula C25H25N7O2 and a molecular weight of 455.52 g/mol. Its IUPAC name is 1-[4-[4-amino-7-methyl-5-(4-pyrimidin-2-yloxyphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[4-amino-7-methyl-5-(4-pyrimidin-2-yloxyphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]piperidin-1-yl]prop-2-en-1-one
PubChem CID155309587
Molecular FormulaC25H25N7O2
Molecular Weight455.52 g/mol
Exact Mass455.21
IUPAC Name1-[4-[4-amino-7-methyl-5-(4-pyrimidin-2-yloxyphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(c2c(-c3ccc(Oc4ncccn4)cc3)c3c(N)ncnc3n2C)CC1
InChIInChI=1S/C25H25N7O2/c1-3-19(33)32-13-9-17(10-14-32)22-20(21-23(26)29-15-30-24(21)31(22)2)16-5-7-18(8-6-16)34-25-27-11-4-12-28-25/h3-8,11-12,15,17H,1,9-10,13-14H2,2H3,(H2,26,29,30)
InChIKeyOZFKMHHDTVVKLT-UHFFFAOYSA-N
XLogP3.69
TPSA112.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 53.69
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-amino-7-methyl-5-(4-pyrimidin-2-yloxyphenyl)pyrrolo[2,3-d]pyrimidin-6-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-amino-7-methyl-5-(4-pyrimidin-2-yloxyphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[4-amino-7-methyl-5-(4-pyrimidin-2-yloxyphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]piperidin-1-yl]prop-2-en-1-one (CID 155309587) is 1-[4-[4-amino-7-methyl-5-(4-pyrimidin-2-yloxyphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[4-amino-7-methyl-5-(4-pyrimidin-2-yloxyphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[4-amino-7-methyl-5-(4-pyrimidin-2-yloxyphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(c2c(-c3ccc(Oc4ncccn4)cc3)c3c(N)ncnc3n2C)CC1.
What is the InChIKey of 1-[4-[4-amino-7-methyl-5-(4-pyrimidin-2-yloxyphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is OZFKMHHDTVVKLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N7O2/c1-3-19(33)32-13-9-17(10-14-32)22-20(21-23(26)29-15-30-24(21)31(22)2)16-5-7-18(8-6-16)34-25-27-11-4-12-28-25/h3-8,11-12,15,17H,1,9-10,13-14H2,2H3,(H2,26,29,30).
What are the key properties of 1-[4-[4-amino-7-methyl-5-(4-pyrimidin-2-yloxyphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]piperidin-1-yl]prop-2-en-1-one?
1-[4-[4-amino-7-methyl-5-(4-pyrimidin-2-yloxyphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 455.52 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-amino-7-methyl-5-(4-pyrimidin-2-yloxyphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 155309587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).