4-chloro-6-methyl-5-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethynyl]pyrimidin-2-amine

C14H10ClN5 — CID 58513531

IUPAC4-chloro-6-methyl-5-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethynyl]pyrimidin-2-amine
SMILESCc1nc(N)nc(Cl)c1C#Cc1cnc2[nH]ccc2c1
InChIInChI=1S/C14H10ClN5/c1-8-11(12(15)20-14(16)19-8)3-2-9-6-10-4-5-17-13(10)18-7-9/h4-7H,1H3,(H,17,18)(H2,16,19,20)
InChIKeyKPBWPTDZOIMREW-UHFFFAOYSA-N
MW283.72 g/mol
LogP2.30
Rot. Bonds

About 4-chloro-6-methyl-5-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethynyl]pyrimidin-2-amine

4-chloro-6-methyl-5-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethynyl]pyrimidin-2-amine (PubChem CID 58513531) has the molecular formula C14H10ClN5 and a molecular weight of 283.72 g/mol. Its IUPAC name is 4-chloro-6-methyl-5-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethynyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-chloro-6-methyl-5-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethynyl]pyrimidin-2-amine
PubChem CID58513531
Molecular FormulaC14H10ClN5
Molecular Weight283.72 g/mol
Exact Mass283.06
IUPAC Name4-chloro-6-methyl-5-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethynyl]pyrimidin-2-amine
SMILESCc1nc(N)nc(Cl)c1C#Cc1cnc2[nH]ccc2c1
InChIInChI=1S/C14H10ClN5/c1-8-11(12(15)20-14(16)19-8)3-2-9-6-10-4-5-17-13(10)18-7-9/h4-7H,1H3,(H,17,18)(H2,16,19,20)
InChIKeyKPBWPTDZOIMREW-UHFFFAOYSA-N
XLogP2.30
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.72
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 25151352
CID 25151352
CID 5311200
CID 5311200
CID 5359646
CID 5359646
CID 17751819
CID 17751819
CID 73053710
CID 73053710
CID 49843482
CID 49843482
CID 135283800
CID 135283800
CID 11696113
CID 11696113
CID 24762195
CID 24762195
CID 11637090
CID 11637090
CID 1488390
CID 1488390
CID 6538792
CID 6538792

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-methyl-5-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethynyl]pyrimidin-2-amine?
The IUPAC name of 4-chloro-6-methyl-5-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethynyl]pyrimidin-2-amine (CID 58513531) is 4-chloro-6-methyl-5-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethynyl]pyrimidin-2-amine.
What is the SMILES notation for 4-chloro-6-methyl-5-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethynyl]pyrimidin-2-amine?
The canonical SMILES for 4-chloro-6-methyl-5-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethynyl]pyrimidin-2-amine is Cc1nc(N)nc(Cl)c1C#Cc1cnc2[nH]ccc2c1.
What is the InChIKey of 4-chloro-6-methyl-5-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethynyl]pyrimidin-2-amine?
The InChIKey is KPBWPTDZOIMREW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClN5/c1-8-11(12(15)20-14(16)19-8)3-2-9-6-10-4-5-17-13(10)18-7-9/h4-7H,1H3,(H,17,18)(H2,16,19,20).
What are the key properties of 4-chloro-6-methyl-5-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethynyl]pyrimidin-2-amine?
4-chloro-6-methyl-5-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethynyl]pyrimidin-2-amine has a molecular weight of 283.72 g/mol, XLogP of 2.30, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-methyl-5-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethynyl]pyrimidin-2-amine is sourced from PubChem (CID 58513531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).