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

C27H28N6O2 — CID 155309036

IUPAC1-[4-[4-amino-7-methyl-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(c2c(-c3ccc(Oc4cccc(C)n4)cc3)c3c(N)ncnc3n2C)CC1
InChIInChI=1S/C27H28N6O2/c1-4-22(34)33-14-12-19(13-15-33)25-23(24-26(28)29-16-30-27(24)32(25)3)18-8-10-20(11-9-18)35-21-7-5-6-17(2)31-21/h4-11,16,19H,1,12-15H2,2-3H3,(H2,28,29,30)
InChIKeyVZYRVIPLLNKGPZ-UHFFFAOYSA-N
MW468.56 g/mol
LogP4.61
Rot. Bonds5

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

1-[4-[4-amino-7-methyl-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 155309036) has the molecular formula C27H28N6O2 and a molecular weight of 468.56 g/mol. Its IUPAC name is 1-[4-[4-amino-7-methyl-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]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-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]piperidin-1-yl]prop-2-en-1-one
PubChem CID155309036
Molecular FormulaC27H28N6O2
Molecular Weight468.56 g/mol
Exact Mass468.23
IUPAC Name1-[4-[4-amino-7-methyl-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(c2c(-c3ccc(Oc4cccc(C)n4)cc3)c3c(N)ncnc3n2C)CC1
InChIInChI=1S/C27H28N6O2/c1-4-22(34)33-14-12-19(13-15-33)25-23(24-26(28)29-16-30-27(24)32(25)3)18-8-10-20(11-9-18)35-21-7-5-6-17(2)31-21/h4-11,16,19H,1,12-15H2,2-3H3,(H2,28,29,30)
InChIKeyVZYRVIPLLNKGPZ-UHFFFAOYSA-N
XLogP4.61
TPSA99.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.56
LogP ≤ 54.61
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-[(6-methyl-2-pyridinyl)oxy]phenyl]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-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]piperidin-1-yl]prop-2-en-1-one (CID 155309036) is 1-[4-[4-amino-7-methyl-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]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-[(6-methyl-2-pyridinyl)oxy]phenyl]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-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(c2c(-c3ccc(Oc4cccc(C)n4)cc3)c3c(N)ncnc3n2C)CC1.
What is the InChIKey of 1-[4-[4-amino-7-methyl-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is VZYRVIPLLNKGPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O2/c1-4-22(34)33-14-12-19(13-15-33)25-23(24-26(28)29-16-30-27(24)32(25)3)18-8-10-20(11-9-18)35-21-7-5-6-17(2)31-21/h4-11,16,19H,1,12-15H2,2-3H3,(H2,28,29,30).
What are the key properties of 1-[4-[4-amino-7-methyl-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]piperidin-1-yl]prop-2-en-1-one?
1-[4-[4-amino-7-methyl-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 468.56 g/mol, XLogP of 4.61, 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-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 155309036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).