4-N-[8-(2-chloro-3,6-difluorophenyl)-7H-purin-6-yl]pyrimidine-4,6-diamine

C15H9ClF2N8 — CID 67383690

IUPAC4-N-[8-(2-chloro-3,6-difluorophenyl)-7H-purin-6-yl]pyrimidine-4,6-diamine
SMILESNc1cc(Nc2ncnc3nc(-c4c(F)ccc(F)c4Cl)[nH]c23)ncn1
InChIInChI=1S/C15H9ClF2N8/c16-11-7(18)2-1-6(17)10(11)13-25-12-14(22-5-23-15(12)26-13)24-9-3-8(19)20-4-21-9/h1-5H,(H4,19,20,21,22,23,24,25,26)
InChIKeyPRQXYSMBXHVSSZ-UHFFFAOYSA-N
MW374.74 g/mol
LogP3.07
Rot. Bonds3

About 4-N-[8-(2-chloro-3,6-difluorophenyl)-7H-purin-6-yl]pyrimidine-4,6-diamine

4-N-[8-(2-chloro-3,6-difluorophenyl)-7H-purin-6-yl]pyrimidine-4,6-diamine (PubChem CID 67383690) has the molecular formula C15H9ClF2N8 and a molecular weight of 374.74 g/mol. Its IUPAC name is 4-N-[8-(2-chloro-3,6-difluorophenyl)-7H-purin-6-yl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-[8-(2-chloro-3,6-difluorophenyl)-7H-purin-6-yl]pyrimidine-4,6-diamine
PubChem CID67383690
Molecular FormulaC15H9ClF2N8
Molecular Weight374.74 g/mol
Exact Mass374.06
IUPAC Name4-N-[8-(2-chloro-3,6-difluorophenyl)-7H-purin-6-yl]pyrimidine-4,6-diamine
SMILESNc1cc(Nc2ncnc3nc(-c4c(F)ccc(F)c4Cl)[nH]c23)ncn1
InChIInChI=1S/C15H9ClF2N8/c16-11-7(18)2-1-6(17)10(11)13-25-12-14(22-5-23-15(12)26-13)24-9-3-8(19)20-4-21-9/h1-5H,(H4,19,20,21,22,23,24,25,26)
InChIKeyPRQXYSMBXHVSSZ-UHFFFAOYSA-N
XLogP3.07
TPSA118.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.74
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-N-[8-(2-chloro-3,6-difluorophenyl)-7H-purin-6-yl]pyrimidine-4,6-diamine?
The IUPAC name of 4-N-[8-(2-chloro-3,6-difluorophenyl)-7H-purin-6-yl]pyrimidine-4,6-diamine (CID 67383690) is 4-N-[8-(2-chloro-3,6-difluorophenyl)-7H-purin-6-yl]pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-[8-(2-chloro-3,6-difluorophenyl)-7H-purin-6-yl]pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-[8-(2-chloro-3,6-difluorophenyl)-7H-purin-6-yl]pyrimidine-4,6-diamine is Nc1cc(Nc2ncnc3nc(-c4c(F)ccc(F)c4Cl)[nH]c23)ncn1.
What is the InChIKey of 4-N-[8-(2-chloro-3,6-difluorophenyl)-7H-purin-6-yl]pyrimidine-4,6-diamine?
The InChIKey is PRQXYSMBXHVSSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClF2N8/c16-11-7(18)2-1-6(17)10(11)13-25-12-14(22-5-23-15(12)26-13)24-9-3-8(19)20-4-21-9/h1-5H,(H4,19,20,21,22,23,24,25,26).
What are the key properties of 4-N-[8-(2-chloro-3,6-difluorophenyl)-7H-purin-6-yl]pyrimidine-4,6-diamine?
4-N-[8-(2-chloro-3,6-difluorophenyl)-7H-purin-6-yl]pyrimidine-4,6-diamine has a molecular weight of 374.74 g/mol, XLogP of 3.07, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[8-(2-chloro-3,6-difluorophenyl)-7H-purin-6-yl]pyrimidine-4,6-diamine is sourced from PubChem (CID 67383690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).