6-bromo-4-chloro-7H-pyrrolo[2,3-d]pyrimidine;5-bromo-N-(1H-isoindol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine

C20H13Br2ClN8 — CID 161191773

IUPAC6-bromo-4-chloro-7H-pyrrolo[2,3-d]pyrimidine;5-bromo-N-(1H-isoindol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESBrc1c[nH]c2ncnc(Nc3ccc4c(c3)C=NC4)c12.Clc1ncnc2[nH]c(Br)cc12
InChIInChI=1S/C14H10BrN5.C6H3BrClN3/c15-11-6-17-13-12(11)14(19-7-18-13)20-10-2-1-8-4-16-5-9(8)3-10;7-4-1-3-5(8)9-2-10-6(3)11-4/h1-3,5-7H,4H2,(H2,17,18,19,20);1-2H,(H,9,10,11)
InChIKeyUTUWNOVXMRUDIL-UHFFFAOYSA-N
MW560.64 g/mol
LogP5.77
Rot. Bonds2

About 6-bromo-4-chloro-7H-pyrrolo[2,3-d]pyrimidine;5-bromo-N-(1H-isoindol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine

6-bromo-4-chloro-7H-pyrrolo[2,3-d]pyrimidine;5-bromo-N-(1H-isoindol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 161191773) has the molecular formula C20H13Br2ClN8 and a molecular weight of 560.64 g/mol. Its IUPAC name is 6-bromo-4-chloro-7H-pyrrolo[2,3-d]pyrimidine;5-bromo-N-(1H-isoindol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name6-bromo-4-chloro-7H-pyrrolo[2,3-d]pyrimidine;5-bromo-N-(1H-isoindol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID161191773
Molecular FormulaC20H13Br2ClN8
Molecular Weight560.64 g/mol
Exact Mass557.93
IUPAC Name6-bromo-4-chloro-7H-pyrrolo[2,3-d]pyrimidine;5-bromo-N-(1H-isoindol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESBrc1c[nH]c2ncnc(Nc3ccc4c(c3)C=NC4)c12.Clc1ncnc2[nH]c(Br)cc12
InChIInChI=1S/C14H10BrN5.C6H3BrClN3/c15-11-6-17-13-12(11)14(19-7-18-13)20-10-2-1-8-4-16-5-9(8)3-10;7-4-1-3-5(8)9-2-10-6(3)11-4/h1-3,5-7H,4H2,(H2,17,18,19,20);1-2H,(H,9,10,11)
InChIKeyUTUWNOVXMRUDIL-UHFFFAOYSA-N
XLogP5.77
TPSA107.53 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.64
LogP ≤ 55.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 6-bromo-4-chloro-7H-pyrrolo[2,3-d]pyrimidine;5-bromo-N-(1H-isoindol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine with MolForge

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Related Compounds

N-(2-hydroxyethyl)-4-(1H-isoindol-5-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide
CID 159916919
N-[3-(dimethylamino)propyl]-4-(1H-isoindol-5-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide;4-(1H-isoindol-5-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
CID 162037753
4-(1H-isoindol-5-ylamino)-N-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide;4-(1H-isoindol-5-ylamino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
CID 162082047
4-chloro-5-methyl-7H-pyrrolo[2,3-d]pyrimidine;5-methyl-N-(6-propan-2-yloxy-1H-isoindol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 159402019
N-cyclopropyl-4-(1H-isoindol-5-ylamino)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
CID 159993014
4-[2-(3-chloro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-11-yl)ethyl]morpholine;N-(1H-isoindol-5-yl)-11-(2-morpholin-4-ylethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
CID 160921786
(3-chloro-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraen-11-yl)-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone;[(2R,6S)-2,6-dimethylmorpholin-4-yl]-[3-(1H-isoindol-5-ylamino)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-11-yl]methanone
CID 159705827
4-chloro-7H-pyrrolo[2,3-d]pyrimidine;N-(6-propan-2-yloxy-1H-isoindol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 160896682
2-(4-fluorophenyl)-N-(1H-isoindol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 161474659
2-chloro-N-(1H-isoindol-5-yl)furo[3,2-d]pyrimidin-4-amine
CID 157282792
6-bromo-N-(3-phenylmethoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 90989523
4-chloro-7H-pyrrolo[2,3-d]pyrimidine;N-[3-(trifluoromethyl)-1H-isoindol-5-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 159429783

Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-chloro-7H-pyrrolo[2,3-d]pyrimidine;5-bromo-N-(1H-isoindol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 6-bromo-4-chloro-7H-pyrrolo[2,3-d]pyrimidine;5-bromo-N-(1H-isoindol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 161191773) is 6-bromo-4-chloro-7H-pyrrolo[2,3-d]pyrimidine;5-bromo-N-(1H-isoindol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 6-bromo-4-chloro-7H-pyrrolo[2,3-d]pyrimidine;5-bromo-N-(1H-isoindol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 6-bromo-4-chloro-7H-pyrrolo[2,3-d]pyrimidine;5-bromo-N-(1H-isoindol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine is Brc1c[nH]c2ncnc(Nc3ccc4c(c3)C=NC4)c12.Clc1ncnc2[nH]c(Br)cc12.
What is the InChIKey of 6-bromo-4-chloro-7H-pyrrolo[2,3-d]pyrimidine;5-bromo-N-(1H-isoindol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is UTUWNOVXMRUDIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrN5.C6H3BrClN3/c15-11-6-17-13-12(11)14(19-7-18-13)20-10-2-1-8-4-16-5-9(8)3-10;7-4-1-3-5(8)9-2-10-6(3)11-4/h1-3,5-7H,4H2,(H2,17,18,19,20);1-2H,(H,9,10,11).
What are the key properties of 6-bromo-4-chloro-7H-pyrrolo[2,3-d]pyrimidine;5-bromo-N-(1H-isoindol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
6-bromo-4-chloro-7H-pyrrolo[2,3-d]pyrimidine;5-bromo-N-(1H-isoindol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 560.64 g/mol, XLogP of 5.77, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-chloro-7H-pyrrolo[2,3-d]pyrimidine;5-bromo-N-(1H-isoindol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 161191773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).