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

C35H39N9O3 — CID 155310738

IUPAC1-[4-[4-[4-amino-7-methyl-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]piperidin-1-yl]-2-(morpholin-4-ylmethyl)prop-2-en-1-one
SMILESC=C(CN1CCOCC1)C(=O)N1CCC(n2cc(-c3c(-c4ccc(Oc5cccc(C)n5)cc4)c4c(N)ncnc4n3C)cn2)CC1
InChIInChI=1S/C35H39N9O3/c1-23(20-42-15-17-46-18-16-42)35(45)43-13-11-27(12-14-43)44-21-26(19-39-44)32-30(31-33(36)37-22-38-34(31)41(32)3)25-7-9-28(10-8-25)47-29-6-4-5-24(2)40-29/h4-10,19,21-22,27H,1,11-18,20H2,2-3H3,(H2,36,37,38)
InChIKeyVJESDMMNIRRYOW-UHFFFAOYSA-N
MW633.76 g/mol
LogP4.63
Rot. Bonds8

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

1-[4-[4-[4-amino-7-methyl-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]piperidin-1-yl]-2-(morpholin-4-ylmethyl)prop-2-en-1-one (PubChem CID 155310738) has the molecular formula C35H39N9O3 and a molecular weight of 633.76 g/mol. Its IUPAC name is 1-[4-[4-[4-amino-7-methyl-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]piperidin-1-yl]-2-(morpholin-4-ylmethyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[4-[4-amino-7-methyl-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]piperidin-1-yl]-2-(morpholin-4-ylmethyl)prop-2-en-1-one
PubChem CID155310738
Molecular FormulaC35H39N9O3
Molecular Weight633.76 g/mol
Exact Mass633.32
IUPAC Name1-[4-[4-[4-amino-7-methyl-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]piperidin-1-yl]-2-(morpholin-4-ylmethyl)prop-2-en-1-one
SMILESC=C(CN1CCOCC1)C(=O)N1CCC(n2cc(-c3c(-c4ccc(Oc5cccc(C)n5)cc4)c4c(N)ncnc4n3C)cn2)CC1
InChIInChI=1S/C35H39N9O3/c1-23(20-42-15-17-46-18-16-42)35(45)43-13-11-27(12-14-43)44-21-26(19-39-44)32-30(31-33(36)37-22-38-34(31)41(32)3)25-7-9-28(10-8-25)47-29-6-4-5-24(2)40-29/h4-10,19,21-22,27H,1,11-18,20H2,2-3H3,(H2,36,37,38)
InChIKeyVJESDMMNIRRYOW-UHFFFAOYSA-N
XLogP4.63
TPSA129.45 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.76
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 1-[4-[4-[4-amino-7-methyl-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]piperidin-1-yl]-2-(morpholin-4-ylmethyl)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-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]piperidin-1-yl]-2-(morpholin-4-ylmethyl)prop-2-en-1-one?
The IUPAC name of 1-[4-[4-[4-amino-7-methyl-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]piperidin-1-yl]-2-(morpholin-4-ylmethyl)prop-2-en-1-one (CID 155310738) is 1-[4-[4-[4-amino-7-methyl-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]piperidin-1-yl]-2-(morpholin-4-ylmethyl)prop-2-en-1-one.
What is the SMILES notation for 1-[4-[4-[4-amino-7-methyl-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]piperidin-1-yl]-2-(morpholin-4-ylmethyl)prop-2-en-1-one?
The canonical SMILES for 1-[4-[4-[4-amino-7-methyl-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]piperidin-1-yl]-2-(morpholin-4-ylmethyl)prop-2-en-1-one is C=C(CN1CCOCC1)C(=O)N1CCC(n2cc(-c3c(-c4ccc(Oc5cccc(C)n5)cc4)c4c(N)ncnc4n3C)cn2)CC1.
What is the InChIKey of 1-[4-[4-[4-amino-7-methyl-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]piperidin-1-yl]-2-(morpholin-4-ylmethyl)prop-2-en-1-one?
The InChIKey is VJESDMMNIRRYOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39N9O3/c1-23(20-42-15-17-46-18-16-42)35(45)43-13-11-27(12-14-43)44-21-26(19-39-44)32-30(31-33(36)37-22-38-34(31)41(32)3)25-7-9-28(10-8-25)47-29-6-4-5-24(2)40-29/h4-10,19,21-22,27H,1,11-18,20H2,2-3H3,(H2,36,37,38).
What are the key properties of 1-[4-[4-[4-amino-7-methyl-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]piperidin-1-yl]-2-(morpholin-4-ylmethyl)prop-2-en-1-one?
1-[4-[4-[4-amino-7-methyl-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]piperidin-1-yl]-2-(morpholin-4-ylmethyl)prop-2-en-1-one has a molecular weight of 633.76 g/mol, XLogP of 4.63, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[4-amino-7-methyl-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]pyrazol-1-yl]piperidin-1-yl]-2-(morpholin-4-ylmethyl)prop-2-en-1-one is sourced from PubChem (CID 155310738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).