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

C30H30N8O2 — CID 155309523

IUPAC1-[4-[4-[4-amino-7-methyl-5-[4-[(4-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(n2cc(-c3c(-c4ccc(Oc5cc(C)ccn5)cc4)c4c(N)ncnc4n3C)cn2)CC1
InChIInChI=1S/C30H30N8O2/c1-4-25(39)37-13-10-22(11-14-37)38-17-21(16-35-38)28-26(27-29(31)33-18-34-30(27)36(28)3)20-5-7-23(8-6-20)40-24-15-19(2)9-12-32-24/h4-9,12,15-18,22H,1,10-11,13-14H2,2-3H3,(H2,31,33,34)
InChIKeyPLMVFKUECBQLFJ-UHFFFAOYSA-N
MW534.62 g/mol
LogP4.93
Rot. Bonds6

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

1-[4-[4-[4-amino-7-methyl-5-[4-[(4-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 155309523) has the molecular formula C30H30N8O2 and a molecular weight of 534.62 g/mol. Its IUPAC name is 1-[4-[4-[4-amino-7-methyl-5-[4-[(4-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[4-[4-amino-7-methyl-5-[4-[(4-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one
PubChem CID155309523
Molecular FormulaC30H30N8O2
Molecular Weight534.62 g/mol
Exact Mass534.25
IUPAC Name1-[4-[4-[4-amino-7-methyl-5-[4-[(4-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(n2cc(-c3c(-c4ccc(Oc5cc(C)ccn5)cc4)c4c(N)ncnc4n3C)cn2)CC1
InChIInChI=1S/C30H30N8O2/c1-4-25(39)37-13-10-22(11-14-37)38-17-21(16-35-38)28-26(27-29(31)33-18-34-30(27)36(28)3)20-5-7-23(8-6-20)40-24-15-19(2)9-12-32-24/h4-9,12,15-18,22H,1,10-11,13-14H2,2-3H3,(H2,31,33,34)
InChIKeyPLMVFKUECBQLFJ-UHFFFAOYSA-N
XLogP4.93
TPSA116.98 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.62
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-[4-[4-[4-amino-7-methyl-5-[4-[(4-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-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-[4-amino-7-methyl-5-[4-[(4-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[4-[4-amino-7-methyl-5-[4-[(4-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one (CID 155309523) is 1-[4-[4-[4-amino-7-methyl-5-[4-[(4-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[4-[4-amino-7-methyl-5-[4-[(4-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[4-[4-amino-7-methyl-5-[4-[(4-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(n2cc(-c3c(-c4ccc(Oc5cc(C)ccn5)cc4)c4c(N)ncnc4n3C)cn2)CC1.
What is the InChIKey of 1-[4-[4-[4-amino-7-methyl-5-[4-[(4-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is PLMVFKUECBQLFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N8O2/c1-4-25(39)37-13-10-22(11-14-37)38-17-21(16-35-38)28-26(27-29(31)33-18-34-30(27)36(28)3)20-5-7-23(8-6-20)40-24-15-19(2)9-12-32-24/h4-9,12,15-18,22H,1,10-11,13-14H2,2-3H3,(H2,31,33,34).
What are the key properties of 1-[4-[4-[4-amino-7-methyl-5-[4-[(4-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one?
1-[4-[4-[4-amino-7-methyl-5-[4-[(4-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 534.62 g/mol, XLogP of 4.93, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[4-amino-7-methyl-5-[4-[(4-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 155309523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).