4-N-(4-chloro-2-fluorophenyl)-2-N-(1H-indazol-6-yl)pyrimidine-2,4-diamine;hydrochloride

C17H13Cl2FN6 — CID 44532646

IUPAC4-N-(4-chloro-2-fluorophenyl)-2-N-(1H-indazol-6-yl)pyrimidine-2,4-diamine;hydrochloride
SMILESCl.Fc1cc(Cl)ccc1Nc1ccnc(Nc2ccc3cn[nH]c3c2)n1
InChIInChI=1S/C17H12ClFN6.ClH/c18-11-2-4-14(13(19)7-11)23-16-5-6-20-17(24-16)22-12-3-1-10-9-21-25-15(10)8-12;/h1-9H,(H,21,25)(H2,20,22,23,24);1H
InChIKeyNSRQBMWELHDSRQ-UHFFFAOYSA-N
MW391.24 g/mol
LogP5.05
Rot. Bonds4

About 4-N-(4-chloro-2-fluorophenyl)-2-N-(1H-indazol-6-yl)pyrimidine-2,4-diamine;hydrochloride

4-N-(4-chloro-2-fluorophenyl)-2-N-(1H-indazol-6-yl)pyrimidine-2,4-diamine;hydrochloride (PubChem CID 44532646) has the molecular formula C17H13Cl2FN6 and a molecular weight of 391.24 g/mol. Its IUPAC name is 4-N-(4-chloro-2-fluorophenyl)-2-N-(1H-indazol-6-yl)pyrimidine-2,4-diamine;hydrochloride.

Molecular Properties

Compound Name4-N-(4-chloro-2-fluorophenyl)-2-N-(1H-indazol-6-yl)pyrimidine-2,4-diamine;hydrochloride
PubChem CID44532646
Molecular FormulaC17H13Cl2FN6
Molecular Weight391.24 g/mol
Exact Mass390.06
IUPAC Name4-N-(4-chloro-2-fluorophenyl)-2-N-(1H-indazol-6-yl)pyrimidine-2,4-diamine;hydrochloride
SMILESCl.Fc1cc(Cl)ccc1Nc1ccnc(Nc2ccc3cn[nH]c3c2)n1
InChIInChI=1S/C17H12ClFN6.ClH/c18-11-2-4-14(13(19)7-11)23-16-5-6-20-17(24-16)22-12-3-1-10-9-21-25-15(10)8-12;/h1-9H,(H,21,25)(H2,20,22,23,24);1H
InChIKeyNSRQBMWELHDSRQ-UHFFFAOYSA-N
XLogP5.05
TPSA78.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.24
LogP ≤ 55.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-N-(4-chloro-2-fluorophenyl)-2-N-(1H-indazol-6-yl)pyrimidine-2,4-diamine;hydrochloride?
The IUPAC name of 4-N-(4-chloro-2-fluorophenyl)-2-N-(1H-indazol-6-yl)pyrimidine-2,4-diamine;hydrochloride (CID 44532646) is 4-N-(4-chloro-2-fluorophenyl)-2-N-(1H-indazol-6-yl)pyrimidine-2,4-diamine;hydrochloride.
What is the SMILES notation for 4-N-(4-chloro-2-fluorophenyl)-2-N-(1H-indazol-6-yl)pyrimidine-2,4-diamine;hydrochloride?
The canonical SMILES for 4-N-(4-chloro-2-fluorophenyl)-2-N-(1H-indazol-6-yl)pyrimidine-2,4-diamine;hydrochloride is Cl.Fc1cc(Cl)ccc1Nc1ccnc(Nc2ccc3cn[nH]c3c2)n1.
What is the InChIKey of 4-N-(4-chloro-2-fluorophenyl)-2-N-(1H-indazol-6-yl)pyrimidine-2,4-diamine;hydrochloride?
The InChIKey is NSRQBMWELHDSRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClFN6.ClH/c18-11-2-4-14(13(19)7-11)23-16-5-6-20-17(24-16)22-12-3-1-10-9-21-25-15(10)8-12;/h1-9H,(H,21,25)(H2,20,22,23,24);1H.
What are the key properties of 4-N-(4-chloro-2-fluorophenyl)-2-N-(1H-indazol-6-yl)pyrimidine-2,4-diamine;hydrochloride?
4-N-(4-chloro-2-fluorophenyl)-2-N-(1H-indazol-6-yl)pyrimidine-2,4-diamine;hydrochloride has a molecular weight of 391.24 g/mol, XLogP of 5.05, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-chloro-2-fluorophenyl)-2-N-(1H-indazol-6-yl)pyrimidine-2,4-diamine;hydrochloride is sourced from PubChem (CID 44532646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).