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

C26H26N6O2 — CID 155306822

IUPAC1-[4-[4-amino-7-methyl-5-(4-pyridin-2-yloxyphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(c2c(-c3ccc(Oc4ccccn4)cc3)c3c(N)ncnc3n2C)CC1
InChIInChI=1S/C26H26N6O2/c1-3-21(33)32-14-11-18(12-15-32)24-22(23-25(27)29-16-30-26(23)31(24)2)17-7-9-19(10-8-17)34-20-6-4-5-13-28-20/h3-10,13,16,18H,1,11-12,14-15H2,2H3,(H2,27,29,30)
InChIKeyAZNGGRFBTUKDFL-UHFFFAOYSA-N
MW454.53 g/mol
LogP4.30
Rot. Bonds5

About 1-[4-[4-amino-7-methyl-5-(4-pyridin-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-pyridin-2-yloxyphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 155306822) has the molecular formula C26H26N6O2 and a molecular weight of 454.53 g/mol. Its IUPAC name is 1-[4-[4-amino-7-methyl-5-(4-pyridin-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-pyridin-2-yloxyphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]piperidin-1-yl]prop-2-en-1-one
PubChem CID155306822
Molecular FormulaC26H26N6O2
Molecular Weight454.53 g/mol
Exact Mass454.21
IUPAC Name1-[4-[4-amino-7-methyl-5-(4-pyridin-2-yloxyphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(c2c(-c3ccc(Oc4ccccn4)cc3)c3c(N)ncnc3n2C)CC1
InChIInChI=1S/C26H26N6O2/c1-3-21(33)32-14-11-18(12-15-32)24-22(23-25(27)29-16-30-26(23)31(24)2)17-7-9-19(10-8-17)34-20-6-4-5-13-28-20/h3-10,13,16,18H,1,11-12,14-15H2,2H3,(H2,27,29,30)
InChIKeyAZNGGRFBTUKDFL-UHFFFAOYSA-N
XLogP4.30
TPSA99.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 54.30
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-[4-[4-amino-7-methyl-5-(4-pyridin-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-pyridin-2-yloxyphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]piperidin-1-yl]prop-2-en-1-one (CID 155306822) is 1-[4-[4-amino-7-methyl-5-(4-pyridin-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-pyridin-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-pyridin-2-yloxyphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(c2c(-c3ccc(Oc4ccccn4)cc3)c3c(N)ncnc3n2C)CC1.
What is the InChIKey of 1-[4-[4-amino-7-methyl-5-(4-pyridin-2-yloxyphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is AZNGGRFBTUKDFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O2/c1-3-21(33)32-14-11-18(12-15-32)24-22(23-25(27)29-16-30-26(23)31(24)2)17-7-9-19(10-8-17)34-20-6-4-5-13-28-20/h3-10,13,16,18H,1,11-12,14-15H2,2H3,(H2,27,29,30).
What are the key properties of 1-[4-[4-amino-7-methyl-5-(4-pyridin-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-pyridin-2-yloxyphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 454.53 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-amino-7-methyl-5-(4-pyridin-2-yloxyphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 155306822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).