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

C20H20ClN5O2 — CID 90150357

IUPAC1-[(3R)-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)N1CC[C@@H](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)/t14-/m1/s1
InChIKeyMYZWLMQJBDKOIN-CQSZACIVSA-N
MW397.87 g/mol
LogP3.30
Rot. Bonds4

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

1-[(3R)-3-[4-amino-5-(4-chlorophenyl)-6-methoxypyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 90150357) has the molecular formula C20H20ClN5O2 and a molecular weight of 397.87 g/mol. Its IUPAC name is 1-[(3R)-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-[(3R)-3-[4-amino-5-(4-chlorophenyl)-6-methoxypyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID90150357
Molecular FormulaC20H20ClN5O2
Molecular Weight397.87 g/mol
Exact Mass397.13
IUPAC Name1-[(3R)-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)N1CC[C@@H](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)/t14-/m1/s1
InChIKeyMYZWLMQJBDKOIN-CQSZACIVSA-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-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-[(3R)-3-[4-amino-5-(4-chlorophenyl)-6-methoxypyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one (CID 90150357) is 1-[(3R)-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-[(3R)-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-[(3R)-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)N1CC[C@@H](n2c(OC)c(-c3ccc(Cl)cc3)c3c(N)ncnc32)C1.
What is the InChIKey of 1-[(3R)-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-CQSZACIVSA-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)/t14-/m1/s1.
What are the key properties of 1-[(3R)-3-[4-amino-5-(4-chlorophenyl)-6-methoxypyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one?
1-[(3R)-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-[(3R)-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 90150357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).