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

C32H31N7O2 — CID 155309389

IUPAC1-[4-[3-[4-amino-7-methyl-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2cccc(-c3c(-c4ccc(Oc5cccc(C)n5)cc4)c4c(N)ncnc4n3C)c2)CC1
InChIInChI=1S/C32H31N7O2/c1-4-27(40)39-17-15-38(16-18-39)24-9-6-8-23(19-24)30-28(29-31(33)34-20-35-32(29)37(30)3)22-11-13-25(14-12-22)41-26-10-5-7-21(2)36-26/h4-14,19-20H,1,15-18H2,2-3H3,(H2,33,34,35)
InChIKeyRASKEZBENPTVSP-UHFFFAOYSA-N
MW545.65 g/mol
LogP5.21
Rot. Bonds6

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

1-[4-[3-[4-amino-7-methyl-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 155309389) has the molecular formula C32H31N7O2 and a molecular weight of 545.65 g/mol. Its IUPAC name is 1-[4-[3-[4-amino-7-methyl-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[3-[4-amino-7-methyl-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]piperazin-1-yl]prop-2-en-1-one
PubChem CID155309389
Molecular FormulaC32H31N7O2
Molecular Weight545.65 g/mol
Exact Mass545.25
IUPAC Name1-[4-[3-[4-amino-7-methyl-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2cccc(-c3c(-c4ccc(Oc5cccc(C)n5)cc4)c4c(N)ncnc4n3C)c2)CC1
InChIInChI=1S/C32H31N7O2/c1-4-27(40)39-17-15-38(16-18-39)24-9-6-8-23(19-24)30-28(29-31(33)34-20-35-32(29)37(30)3)22-11-13-25(14-12-22)41-26-10-5-7-21(2)36-26/h4-14,19-20H,1,15-18H2,2-3H3,(H2,33,34,35)
InChIKeyRASKEZBENPTVSP-UHFFFAOYSA-N
XLogP5.21
TPSA102.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.65
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[3-[4-amino-7-methyl-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[3-[4-amino-7-methyl-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]piperazin-1-yl]prop-2-en-1-one (CID 155309389) is 1-[4-[3-[4-amino-7-methyl-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[3-[4-amino-7-methyl-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[3-[4-amino-7-methyl-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2cccc(-c3c(-c4ccc(Oc5cccc(C)n5)cc4)c4c(N)ncnc4n3C)c2)CC1.
What is the InChIKey of 1-[4-[3-[4-amino-7-methyl-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is RASKEZBENPTVSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N7O2/c1-4-27(40)39-17-15-38(16-18-39)24-9-6-8-23(19-24)30-28(29-31(33)34-20-35-32(29)37(30)3)22-11-13-25(14-12-22)41-26-10-5-7-21(2)36-26/h4-14,19-20H,1,15-18H2,2-3H3,(H2,33,34,35).
What are the key properties of 1-[4-[3-[4-amino-7-methyl-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]piperazin-1-yl]prop-2-en-1-one?
1-[4-[3-[4-amino-7-methyl-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 545.65 g/mol, XLogP of 5.21, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[4-amino-7-methyl-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 155309389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).