N-(3-chloro-2H-indazol-5-yl)-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine

C21H21ClN6O — CID 68888245

IUPACN-(3-chloro-2H-indazol-5-yl)-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine
SMILESCN1CCC(Oc2cccc3ncnc(Nc4ccc5n[nH]c(Cl)c5c4)c23)CC1
InChIInChI=1S/C21H21ClN6O/c1-28-9-7-14(8-10-28)29-18-4-2-3-17-19(18)21(24-12-23-17)25-13-5-6-16-15(11-13)20(22)27-26-16/h2-6,11-12,14H,7-10H2,1H3,(H,26,27)(H,23,24,25)
InChIKeyALAPNPWNVYHLIA-UHFFFAOYSA-N
MW408.89 g/mol
LogP4.38
Rot. Bonds4

About N-(3-chloro-2H-indazol-5-yl)-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine

N-(3-chloro-2H-indazol-5-yl)-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine (PubChem CID 68888245) has the molecular formula C21H21ClN6O and a molecular weight of 408.89 g/mol. Its IUPAC name is N-(3-chloro-2H-indazol-5-yl)-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine.

Molecular Properties

Compound NameN-(3-chloro-2H-indazol-5-yl)-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine
PubChem CID68888245
Molecular FormulaC21H21ClN6O
Molecular Weight408.89 g/mol
Exact Mass408.15
IUPAC NameN-(3-chloro-2H-indazol-5-yl)-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine
SMILESCN1CCC(Oc2cccc3ncnc(Nc4ccc5n[nH]c(Cl)c5c4)c23)CC1
InChIInChI=1S/C21H21ClN6O/c1-28-9-7-14(8-10-28)29-18-4-2-3-17-19(18)21(24-12-23-17)25-13-5-6-16-15(11-13)20(22)27-26-16/h2-6,11-12,14H,7-10H2,1H3,(H,26,27)(H,23,24,25)
InChIKeyALAPNPWNVYHLIA-UHFFFAOYSA-N
XLogP4.38
TPSA78.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.89
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2H-indazol-5-yl)-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine?
The IUPAC name of N-(3-chloro-2H-indazol-5-yl)-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine (CID 68888245) is N-(3-chloro-2H-indazol-5-yl)-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine.
What is the SMILES notation for N-(3-chloro-2H-indazol-5-yl)-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine?
The canonical SMILES for N-(3-chloro-2H-indazol-5-yl)-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine is CN1CCC(Oc2cccc3ncnc(Nc4ccc5n[nH]c(Cl)c5c4)c23)CC1.
What is the InChIKey of N-(3-chloro-2H-indazol-5-yl)-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine?
The InChIKey is ALAPNPWNVYHLIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN6O/c1-28-9-7-14(8-10-28)29-18-4-2-3-17-19(18)21(24-12-23-17)25-13-5-6-16-15(11-13)20(22)27-26-16/h2-6,11-12,14H,7-10H2,1H3,(H,26,27)(H,23,24,25).
What are the key properties of N-(3-chloro-2H-indazol-5-yl)-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine?
N-(3-chloro-2H-indazol-5-yl)-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine has a molecular weight of 408.89 g/mol, XLogP of 4.38, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2H-indazol-5-yl)-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine is sourced from PubChem (CID 68888245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).