3-amino-3-[4-(3-chloroanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]pentane-1,5-diol

C17H20ClN5O2 — CID 21262649

IUPAC3-amino-3-[4-(3-chloroanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]pentane-1,5-diol
SMILESNC(CCO)(CCO)c1cc2c(Nc3cccc(Cl)c3)ncnc2[nH]1
InChIInChI=1S/C17H20ClN5O2/c18-11-2-1-3-12(8-11)22-15-13-9-14(23-16(13)21-10-20-15)17(19,4-6-24)5-7-25/h1-3,8-10,24-25H,4-7,19H2,(H2,20,21,22,23)
InChIKeyOEBMPCLUDCKONH-UHFFFAOYSA-N
MW361.83 g/mol
LogP2.27
Rot. Bonds7

About 3-amino-3-[4-(3-chloroanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]pentane-1,5-diol

3-amino-3-[4-(3-chloroanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]pentane-1,5-diol (PubChem CID 21262649) has the molecular formula C17H20ClN5O2 and a molecular weight of 361.83 g/mol. Its IUPAC name is 3-amino-3-[4-(3-chloroanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]pentane-1,5-diol.

Molecular Properties

Compound Name3-amino-3-[4-(3-chloroanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]pentane-1,5-diol
PubChem CID21262649
Molecular FormulaC17H20ClN5O2
Molecular Weight361.83 g/mol
Exact Mass361.13
IUPAC Name3-amino-3-[4-(3-chloroanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]pentane-1,5-diol
SMILESNC(CCO)(CCO)c1cc2c(Nc3cccc(Cl)c3)ncnc2[nH]1
InChIInChI=1S/C17H20ClN5O2/c18-11-2-1-3-12(8-11)22-15-13-9-14(23-16(13)21-10-20-15)17(19,4-6-24)5-7-25/h1-3,8-10,24-25H,4-7,19H2,(H2,20,21,22,23)
InChIKeyOEBMPCLUDCKONH-UHFFFAOYSA-N
XLogP2.27
TPSA120.08 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.83
LogP ≤ 52.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze 3-amino-3-[4-(3-chloroanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]pentane-1,5-diol with MolForge

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Related Compounds

6-(bromomethyl)-N-(3-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 23282803
4-(3-chloroanilino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide;pyrimidine
CID 174340828
N-(3-chlorophenyl)-6-[4-(ethylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 23282737
7-chloro-N-(3-chlorophenyl)quinazolin-4-amine
CID 1475054
4-N-(3-chlorophenyl)quinazoline-4,7-diamine
CID 5328193
6-N-(3-chlorophenyl)-4-N-(3,5-dichlorophenyl)pyrimidine-4,5,6-triamine
CID 22544979
N-(3-chlorophenyl)pyrido[4,3-d]pyrimidin-4-amine
CID 22460895
1-[4-[4-(3-chloroanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-3-ethylurea
CID 54337489
ethyl 3-[4-(3-chloroanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoate
CID 23282776
8-chloro-N-(3-chlorophenyl)quinazolin-4-amine;hydrochloride
CID 12806772
1-[3-[4-(3-chloroanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-3-methylthiourea
CID 54371230
6-bromo-N-(3-chlorophenyl)quinazolin-4-amine
CID 720635

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-[4-(3-chloroanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]pentane-1,5-diol?
The IUPAC name of 3-amino-3-[4-(3-chloroanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]pentane-1,5-diol (CID 21262649) is 3-amino-3-[4-(3-chloroanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]pentane-1,5-diol.
What is the SMILES notation for 3-amino-3-[4-(3-chloroanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]pentane-1,5-diol?
The canonical SMILES for 3-amino-3-[4-(3-chloroanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]pentane-1,5-diol is NC(CCO)(CCO)c1cc2c(Nc3cccc(Cl)c3)ncnc2[nH]1.
What is the InChIKey of 3-amino-3-[4-(3-chloroanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]pentane-1,5-diol?
The InChIKey is OEBMPCLUDCKONH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN5O2/c18-11-2-1-3-12(8-11)22-15-13-9-14(23-16(13)21-10-20-15)17(19,4-6-24)5-7-25/h1-3,8-10,24-25H,4-7,19H2,(H2,20,21,22,23).
What are the key properties of 3-amino-3-[4-(3-chloroanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]pentane-1,5-diol?
3-amino-3-[4-(3-chloroanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]pentane-1,5-diol has a molecular weight of 361.83 g/mol, XLogP of 2.27, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-[4-(3-chloroanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]pentane-1,5-diol is sourced from PubChem (CID 21262649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).