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

C29H28N8O2 — CID 155309524

IUPAC1-[3-[4-[4-amino-7-methyl-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(n2cc(-c3c(-c4ccc(Oc5cccc(C)n5)cc4)c4c(N)ncnc4n3C)cn2)C1
InChIInChI=1S/C29H28N8O2/c1-4-24(38)36-13-12-21(16-36)37-15-20(14-33-37)27-25(26-28(30)31-17-32-29(26)35(27)3)19-8-10-22(11-9-19)39-23-7-5-6-18(2)34-23/h4-11,14-15,17,21H,1,12-13,16H2,2-3H3,(H2,30,31,32)
InChIKeyKXEGEVPMTFUBPL-UHFFFAOYSA-N
MW520.60 g/mol
LogP4.54
Rot. Bonds6

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

1-[3-[4-[4-amino-7-methyl-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 155309524) has the molecular formula C29H28N8O2 and a molecular weight of 520.60 g/mol. Its IUPAC name is 1-[3-[4-[4-amino-7-methyl-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[4-[4-amino-7-methyl-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID155309524
Molecular FormulaC29H28N8O2
Molecular Weight520.60 g/mol
Exact Mass520.23
IUPAC Name1-[3-[4-[4-amino-7-methyl-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(n2cc(-c3c(-c4ccc(Oc5cccc(C)n5)cc4)c4c(N)ncnc4n3C)cn2)C1
InChIInChI=1S/C29H28N8O2/c1-4-24(38)36-13-12-21(16-36)37-15-20(14-33-37)27-25(26-28(30)31-17-32-29(26)35(27)3)19-8-10-22(11-9-19)39-23-7-5-6-18(2)34-23/h4-11,14-15,17,21H,1,12-13,16H2,2-3H3,(H2,30,31,32)
InChIKeyKXEGEVPMTFUBPL-UHFFFAOYSA-N
XLogP4.54
TPSA116.98 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.60
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[4-amino-7-methyl-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[4-[4-amino-7-methyl-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]pyrrolidin-1-yl]prop-2-en-1-one (CID 155309524) is 1-[3-[4-[4-amino-7-methyl-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[4-[4-amino-7-methyl-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[4-[4-amino-7-methyl-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(n2cc(-c3c(-c4ccc(Oc5cccc(C)n5)cc4)c4c(N)ncnc4n3C)cn2)C1.
What is the InChIKey of 1-[3-[4-[4-amino-7-methyl-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is KXEGEVPMTFUBPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N8O2/c1-4-24(38)36-13-12-21(16-36)37-15-20(14-33-37)27-25(26-28(30)31-17-32-29(26)35(27)3)19-8-10-22(11-9-19)39-23-7-5-6-18(2)34-23/h4-11,14-15,17,21H,1,12-13,16H2,2-3H3,(H2,30,31,32).
What are the key properties of 1-[3-[4-[4-amino-7-methyl-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]pyrrolidin-1-yl]prop-2-en-1-one?
1-[3-[4-[4-amino-7-methyl-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 520.60 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[4-amino-7-methyl-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 155309524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).