[2-[6-chloro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-pyridinyl]-1,3-dihydroinden-2-yl]methanamine

C21H18ClN5 — CID 126616965

IUPAC[2-[6-chloro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-pyridinyl]-1,3-dihydroinden-2-yl]methanamine
SMILESNCC1(c2cc(-c3ncnc4[nH]ccc34)cc(Cl)n2)Cc2ccccc2C1
InChIInChI=1S/C21H18ClN5/c22-18-8-15(19-16-5-6-24-20(16)26-12-25-19)7-17(27-18)21(11-23)9-13-3-1-2-4-14(13)10-21/h1-8,12H,9-11,23H2,(H,24,25,26)
InChIKeyVSVGGMJUGAWNIF-UHFFFAOYSA-N
MW375.86 g/mol
LogP3.67
Rot. Bonds3

About [2-[6-chloro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-pyridinyl]-1,3-dihydroinden-2-yl]methanamine

[2-[6-chloro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-pyridinyl]-1,3-dihydroinden-2-yl]methanamine (PubChem CID 126616965) has the molecular formula C21H18ClN5 and a molecular weight of 375.86 g/mol. Its IUPAC name is [2-[6-chloro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-pyridinyl]-1,3-dihydroinden-2-yl]methanamine.

Molecular Properties

Compound Name[2-[6-chloro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-pyridinyl]-1,3-dihydroinden-2-yl]methanamine
PubChem CID126616965
Molecular FormulaC21H18ClN5
Molecular Weight375.86 g/mol
Exact Mass375.13
IUPAC Name[2-[6-chloro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-pyridinyl]-1,3-dihydroinden-2-yl]methanamine
SMILESNCC1(c2cc(-c3ncnc4[nH]ccc34)cc(Cl)n2)Cc2ccccc2C1
InChIInChI=1S/C21H18ClN5/c22-18-8-15(19-16-5-6-24-20(16)26-12-25-19)7-17(27-18)21(11-23)9-13-3-1-2-4-14(13)10-21/h1-8,12H,9-11,23H2,(H,24,25,26)
InChIKeyVSVGGMJUGAWNIF-UHFFFAOYSA-N
XLogP3.67
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.86
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

[5-(3-fluorophenyl)-2-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1,3-dihydroinden-2-yl]methanamine
CID 126616723
4-[2-(aminomethyl)-2-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1,3-dihydroinden-5-yl]-N,N-dimethylaniline
CID 126616640
azane;4-[3-(2-methyl-1,3-dihydroinden-2-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine
CID 126623699
4-(3-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidine
CID 74221294
2-(aminomethyl)-N-(2-methoxyethyl)-2-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1,3-dihydroinden-5-amine
CID 126617018
(3S)-1-[[2-(aminomethyl)-2-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-1,3-dihydroinden-5-yl]methyl]pyrrolidine-3-carboxamide
CID 126616802
N-[[6-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-5,7-dihydrocyclopenta[c]pyridin-6-yl]methyl]acetamide
CID 126616914
[3-(fluoromethyl)-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutyl]methanamine
CID 70970472
6-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,2,3,4-tetrahydroisoquinoline
CID 166509629
4-thiophen-3-yl-7H-pyrrolo[2,3-d]pyrimidine
CID 24963935
4-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-3H-benzimidazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 58164077
4-(chloromethyl)-7H-pyrrolo[2,3-d]pyrimidine
CID 172694459

Frequently Asked Questions

What is the IUPAC name of [2-[6-chloro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-pyridinyl]-1,3-dihydroinden-2-yl]methanamine?
The IUPAC name of [2-[6-chloro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-pyridinyl]-1,3-dihydroinden-2-yl]methanamine (CID 126616965) is [2-[6-chloro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-pyridinyl]-1,3-dihydroinden-2-yl]methanamine.
What is the SMILES notation for [2-[6-chloro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-pyridinyl]-1,3-dihydroinden-2-yl]methanamine?
The canonical SMILES for [2-[6-chloro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-pyridinyl]-1,3-dihydroinden-2-yl]methanamine is NCC1(c2cc(-c3ncnc4[nH]ccc34)cc(Cl)n2)Cc2ccccc2C1.
What is the InChIKey of [2-[6-chloro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-pyridinyl]-1,3-dihydroinden-2-yl]methanamine?
The InChIKey is VSVGGMJUGAWNIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN5/c22-18-8-15(19-16-5-6-24-20(16)26-12-25-19)7-17(27-18)21(11-23)9-13-3-1-2-4-14(13)10-21/h1-8,12H,9-11,23H2,(H,24,25,26).
What are the key properties of [2-[6-chloro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-pyridinyl]-1,3-dihydroinden-2-yl]methanamine?
[2-[6-chloro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-pyridinyl]-1,3-dihydroinden-2-yl]methanamine has a molecular weight of 375.86 g/mol, XLogP of 3.67, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[6-chloro-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-pyridinyl]-1,3-dihydroinden-2-yl]methanamine is sourced from PubChem (CID 126616965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).