1-[3-[4-amino-5-(4-chlorophenyl)-6-methoxypyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one

C20H20ClN5O2 — CID 90150358

IUPAC1-[3-[4-amino-5-(4-chlorophenyl)-6-methoxypyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(n2c(OC)c(-c3ccc(Cl)cc3)c3c(N)ncnc32)C1
InChIInChI=1S/C20H20ClN5O2/c1-3-15(27)25-9-8-14(10-25)26-19-17(18(22)23-11-24-19)16(20(26)28-2)12-4-6-13(21)7-5-12/h3-7,11,14H,1,8-10H2,2H3,(H2,22,23,24)
InChIKeyMYZWLMQJBDKOIN-UHFFFAOYSA-N
MW397.87 g/mol
LogP3.30
Rot. Bonds4

About 1-[3-[4-amino-5-(4-chlorophenyl)-6-methoxypyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one

1-[3-[4-amino-5-(4-chlorophenyl)-6-methoxypyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 90150358) has the molecular formula C20H20ClN5O2 and a molecular weight of 397.87 g/mol. Its IUPAC name is 1-[3-[4-amino-5-(4-chlorophenyl)-6-methoxypyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[4-amino-5-(4-chlorophenyl)-6-methoxypyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID90150358
Molecular FormulaC20H20ClN5O2
Molecular Weight397.87 g/mol
Exact Mass397.13
IUPAC Name1-[3-[4-amino-5-(4-chlorophenyl)-6-methoxypyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(n2c(OC)c(-c3ccc(Cl)cc3)c3c(N)ncnc32)C1
InChIInChI=1S/C20H20ClN5O2/c1-3-15(27)25-9-8-14(10-25)26-19-17(18(22)23-11-24-19)16(20(26)28-2)12-4-6-13(21)7-5-12/h3-7,11,14H,1,8-10H2,2H3,(H2,22,23,24)
InChIKeyMYZWLMQJBDKOIN-UHFFFAOYSA-N
XLogP3.30
TPSA86.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.87
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[3-[4-amino-5-(4-chlorophenyl)-6-methoxypyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[4-amino-5-(4-chlorophenyl)-6-methoxypyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one (CID 90150358) is 1-[3-[4-amino-5-(4-chlorophenyl)-6-methoxypyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[4-amino-5-(4-chlorophenyl)-6-methoxypyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[4-amino-5-(4-chlorophenyl)-6-methoxypyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(n2c(OC)c(-c3ccc(Cl)cc3)c3c(N)ncnc32)C1.
What is the InChIKey of 1-[3-[4-amino-5-(4-chlorophenyl)-6-methoxypyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is MYZWLMQJBDKOIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN5O2/c1-3-15(27)25-9-8-14(10-25)26-19-17(18(22)23-11-24-19)16(20(26)28-2)12-4-6-13(21)7-5-12/h3-7,11,14H,1,8-10H2,2H3,(H2,22,23,24).
What are the key properties of 1-[3-[4-amino-5-(4-chlorophenyl)-6-methoxypyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one?
1-[3-[4-amino-5-(4-chlorophenyl)-6-methoxypyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 397.87 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-amino-5-(4-chlorophenyl)-6-methoxypyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 90150358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).