5-[2-[(3-chloro-2,6-difluorophenyl)methyl]-7H-purin-6-yl]pyrimidin-2-amine

C16H10ClF2N7 — CID 142764143

IUPAC5-[2-[(3-chloro-2,6-difluorophenyl)methyl]-7H-purin-6-yl]pyrimidin-2-amine
SMILESNc1ncc(-c2nc(Cc3c(F)ccc(Cl)c3F)nc3nc[nH]c23)cn1
InChIInChI=1S/C16H10ClF2N7/c17-9-1-2-10(18)8(12(9)19)3-11-25-13(7-4-21-16(20)22-5-7)14-15(26-11)24-6-23-14/h1-2,4-6H,3H2,(H2,20,21,22)(H,23,24,25,26)
InChIKeyFRKONGAEJKFZCC-UHFFFAOYSA-N
MW373.75 g/mol
LogP2.91
Rot. Bonds3

About 5-[2-[(3-chloro-2,6-difluorophenyl)methyl]-7H-purin-6-yl]pyrimidin-2-amine

5-[2-[(3-chloro-2,6-difluorophenyl)methyl]-7H-purin-6-yl]pyrimidin-2-amine (PubChem CID 142764143) has the molecular formula C16H10ClF2N7 and a molecular weight of 373.75 g/mol. Its IUPAC name is 5-[2-[(3-chloro-2,6-difluorophenyl)methyl]-7H-purin-6-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[2-[(3-chloro-2,6-difluorophenyl)methyl]-7H-purin-6-yl]pyrimidin-2-amine
PubChem CID142764143
Molecular FormulaC16H10ClF2N7
Molecular Weight373.75 g/mol
Exact Mass373.07
IUPAC Name5-[2-[(3-chloro-2,6-difluorophenyl)methyl]-7H-purin-6-yl]pyrimidin-2-amine
SMILESNc1ncc(-c2nc(Cc3c(F)ccc(Cl)c3F)nc3nc[nH]c23)cn1
InChIInChI=1S/C16H10ClF2N7/c17-9-1-2-10(18)8(12(9)19)3-11-25-13(7-4-21-16(20)22-5-7)14-15(26-11)24-6-23-14/h1-2,4-6H,3H2,(H2,20,21,22)(H,23,24,25,26)
InChIKeyFRKONGAEJKFZCC-UHFFFAOYSA-N
XLogP2.91
TPSA106.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.75
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 5-[2-[(3-chloro-2,6-difluorophenyl)methyl]-7H-purin-6-yl]pyrimidin-2-amine?
The IUPAC name of 5-[2-[(3-chloro-2,6-difluorophenyl)methyl]-7H-purin-6-yl]pyrimidin-2-amine (CID 142764143) is 5-[2-[(3-chloro-2,6-difluorophenyl)methyl]-7H-purin-6-yl]pyrimidin-2-amine.
What is the SMILES notation for 5-[2-[(3-chloro-2,6-difluorophenyl)methyl]-7H-purin-6-yl]pyrimidin-2-amine?
The canonical SMILES for 5-[2-[(3-chloro-2,6-difluorophenyl)methyl]-7H-purin-6-yl]pyrimidin-2-amine is Nc1ncc(-c2nc(Cc3c(F)ccc(Cl)c3F)nc3nc[nH]c23)cn1.
What is the InChIKey of 5-[2-[(3-chloro-2,6-difluorophenyl)methyl]-7H-purin-6-yl]pyrimidin-2-amine?
The InChIKey is FRKONGAEJKFZCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClF2N7/c17-9-1-2-10(18)8(12(9)19)3-11-25-13(7-4-21-16(20)22-5-7)14-15(26-11)24-6-23-14/h1-2,4-6H,3H2,(H2,20,21,22)(H,23,24,25,26).
What are the key properties of 5-[2-[(3-chloro-2,6-difluorophenyl)methyl]-7H-purin-6-yl]pyrimidin-2-amine?
5-[2-[(3-chloro-2,6-difluorophenyl)methyl]-7H-purin-6-yl]pyrimidin-2-amine has a molecular weight of 373.75 g/mol, XLogP of 2.91, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(3-chloro-2,6-difluorophenyl)methyl]-7H-purin-6-yl]pyrimidin-2-amine is sourced from PubChem (CID 142764143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).