4-chloro-N-ethynyl-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-2-amine

C17H16ClN5O — CID 87090343

IUPAC4-chloro-N-ethynyl-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-2-amine
SMILESC#CNc1nc(Cl)c2ccn(Cc3ncc(C)c(OC)c3C)c2n1
InChIInChI=1S/C17H16ClN5O/c1-5-19-17-21-15(18)12-6-7-23(16(12)22-17)9-13-11(3)14(24-4)10(2)8-20-13/h1,6-8H,9H2,2-4H3,(H,19,21,22)
InChIKeyRNMYFJKVHBACDY-UHFFFAOYSA-N
MW341.80 g/mol
LogP3.16
Rot. Bonds4

About 4-chloro-N-ethynyl-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-2-amine

4-chloro-N-ethynyl-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 87090343) has the molecular formula C17H16ClN5O and a molecular weight of 341.80 g/mol. Its IUPAC name is 4-chloro-N-ethynyl-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

Compound Name4-chloro-N-ethynyl-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-2-amine
PubChem CID87090343
Molecular FormulaC17H16ClN5O
Molecular Weight341.80 g/mol
Exact Mass341.10
IUPAC Name4-chloro-N-ethynyl-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-2-amine
SMILESC#CNc1nc(Cl)c2ccn(Cc3ncc(C)c(OC)c3C)c2n1
InChIInChI=1S/C17H16ClN5O/c1-5-19-17-21-15(18)12-6-7-23(16(12)22-17)9-13-11(3)14(24-4)10(2)8-20-13/h1,6-8H,9H2,2-4H3,(H,19,21,22)
InChIKeyRNMYFJKVHBACDY-UHFFFAOYSA-N
XLogP3.16
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.80
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-chloro-N-ethynyl-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-2-amine with MolForge

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Related Compounds

5-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-2-amine
CID 58014058
7-[(6-bromo-4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-4-chloropyrrolo[2,3-d]pyrimidin-2-amine
CID 11234878
1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3-methylpyrrole-2-carboxylic acid
CID 102604585
[1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]imidazol-2-yl]methanamine
CID 55048942
6-chloro-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]purin-2-amine;methanesulfonic acid
CID 56843312
1-(2-chloroethyl)-4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]piperazine
CID 63387078
3-(aminomethyl)-1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyridin-2-one
CID 107017591
2-amino-6-chloro-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-7-methylpurin-8-one
CID 24784386
3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrimidin-4-one
CID 115679486
[[1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrazol-3-yl]amino]methanethiol
CID 140695153
N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1-(6-methyl-3-pyridinyl)methanamine
CID 62996931
1-(2-chloroethyl)-4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1,4-diazepane
CID 63388026

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-ethynyl-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-2-amine?
The IUPAC name of 4-chloro-N-ethynyl-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-2-amine (CID 87090343) is 4-chloro-N-ethynyl-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-2-amine.
What is the SMILES notation for 4-chloro-N-ethynyl-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-2-amine?
The canonical SMILES for 4-chloro-N-ethynyl-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-2-amine is C#CNc1nc(Cl)c2ccn(Cc3ncc(C)c(OC)c3C)c2n1.
What is the InChIKey of 4-chloro-N-ethynyl-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-2-amine?
The InChIKey is RNMYFJKVHBACDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN5O/c1-5-19-17-21-15(18)12-6-7-23(16(12)22-17)9-13-11(3)14(24-4)10(2)8-20-13/h1,6-8H,9H2,2-4H3,(H,19,21,22).
What are the key properties of 4-chloro-N-ethynyl-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-2-amine?
4-chloro-N-ethynyl-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 341.80 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-ethynyl-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 87090343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).