2-(2-chlorophenyl)-N-(5,7-difluoro-1H-indazol-3-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine

C22H18ClF2N5 — CID 10202666

IUPAC2-(2-chlorophenyl)-N-(5,7-difluoro-1H-indazol-3-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine
SMILESFc1cc(F)c2[nH]nc(Nc3nc(-c4ccccc4Cl)nc4c3CCCCC4)c2c1
InChIInChI=1S/C22H18ClF2N5/c23-16-8-5-4-6-13(16)20-26-18-9-3-1-2-7-14(18)21(27-20)28-22-15-10-12(24)11-17(25)19(15)29-30-22/h4-6,8,10-11H,1-3,7,9H2,(H2,26,27,28,29,30)
InChIKeyTZZVLDSEBGBDOT-UHFFFAOYSA-N
MW425.87 g/mol
LogP5.96
Rot. Bonds3

About 2-(2-chlorophenyl)-N-(5,7-difluoro-1H-indazol-3-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine

2-(2-chlorophenyl)-N-(5,7-difluoro-1H-indazol-3-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine (PubChem CID 10202666) has the molecular formula C22H18ClF2N5 and a molecular weight of 425.87 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-N-(5,7-difluoro-1H-indazol-3-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-(2-chlorophenyl)-N-(5,7-difluoro-1H-indazol-3-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine
PubChem CID10202666
Molecular FormulaC22H18ClF2N5
Molecular Weight425.87 g/mol
Exact Mass425.12
IUPAC Name2-(2-chlorophenyl)-N-(5,7-difluoro-1H-indazol-3-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine
SMILESFc1cc(F)c2[nH]nc(Nc3nc(-c4ccccc4Cl)nc4c3CCCCC4)c2c1
InChIInChI=1S/C22H18ClF2N5/c23-16-8-5-4-6-13(16)20-26-18-9-3-1-2-7-14(18)21(27-20)28-22-15-10-12(24)11-17(25)19(15)29-30-22/h4-6,8,10-11H,1-3,7,9H2,(H2,26,27,28,29,30)
InChIKeyTZZVLDSEBGBDOT-UHFFFAOYSA-N
XLogP5.96
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.87
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-N-(5,7-difluoro-1H-indazol-3-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine?
The IUPAC name of 2-(2-chlorophenyl)-N-(5,7-difluoro-1H-indazol-3-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine (CID 10202666) is 2-(2-chlorophenyl)-N-(5,7-difluoro-1H-indazol-3-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine.
What is the SMILES notation for 2-(2-chlorophenyl)-N-(5,7-difluoro-1H-indazol-3-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine?
The canonical SMILES for 2-(2-chlorophenyl)-N-(5,7-difluoro-1H-indazol-3-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine is Fc1cc(F)c2[nH]nc(Nc3nc(-c4ccccc4Cl)nc4c3CCCCC4)c2c1.
What is the InChIKey of 2-(2-chlorophenyl)-N-(5,7-difluoro-1H-indazol-3-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine?
The InChIKey is TZZVLDSEBGBDOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF2N5/c23-16-8-5-4-6-13(16)20-26-18-9-3-1-2-7-14(18)21(27-20)28-22-15-10-12(24)11-17(25)19(15)29-30-22/h4-6,8,10-11H,1-3,7,9H2,(H2,26,27,28,29,30).
What are the key properties of 2-(2-chlorophenyl)-N-(5,7-difluoro-1H-indazol-3-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine?
2-(2-chlorophenyl)-N-(5,7-difluoro-1H-indazol-3-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine has a molecular weight of 425.87 g/mol, XLogP of 5.96, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-N-(5,7-difluoro-1H-indazol-3-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-amine is sourced from PubChem (CID 10202666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).