4-N-(3-chloro-4-methoxyphenyl)-5-fluoro-2-N-(1H-indazol-5-yl)pyrimidine-2,4-diamine

C18H14ClFN6O — CID 66555727

IUPAC4-N-(3-chloro-4-methoxyphenyl)-5-fluoro-2-N-(1H-indazol-5-yl)pyrimidine-2,4-diamine
SMILESCOc1ccc(Nc2nc(Nc3ccc4[nH]ncc4c3)ncc2F)cc1Cl
InChIInChI=1S/C18H14ClFN6O/c1-27-16-5-3-12(7-13(16)19)23-17-14(20)9-21-18(25-17)24-11-2-4-15-10(6-11)8-22-26-15/h2-9H,1H3,(H,22,26)(H2,21,23,24,25)
InChIKeyREFROZHXXNKETD-UHFFFAOYSA-N
MW384.80 g/mol
LogP4.64
Rot. Bonds5

About 4-N-(3-chloro-4-methoxyphenyl)-5-fluoro-2-N-(1H-indazol-5-yl)pyrimidine-2,4-diamine

4-N-(3-chloro-4-methoxyphenyl)-5-fluoro-2-N-(1H-indazol-5-yl)pyrimidine-2,4-diamine (PubChem CID 66555727) has the molecular formula C18H14ClFN6O and a molecular weight of 384.80 g/mol. Its IUPAC name is 4-N-(3-chloro-4-methoxyphenyl)-5-fluoro-2-N-(1H-indazol-5-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(3-chloro-4-methoxyphenyl)-5-fluoro-2-N-(1H-indazol-5-yl)pyrimidine-2,4-diamine
PubChem CID66555727
Molecular FormulaC18H14ClFN6O
Molecular Weight384.80 g/mol
Exact Mass384.09
IUPAC Name4-N-(3-chloro-4-methoxyphenyl)-5-fluoro-2-N-(1H-indazol-5-yl)pyrimidine-2,4-diamine
SMILESCOc1ccc(Nc2nc(Nc3ccc4[nH]ncc4c3)ncc2F)cc1Cl
InChIInChI=1S/C18H14ClFN6O/c1-27-16-5-3-12(7-13(16)19)23-17-14(20)9-21-18(25-17)24-11-2-4-15-10(6-11)8-22-26-15/h2-9H,1H3,(H,22,26)(H2,21,23,24,25)
InChIKeyREFROZHXXNKETD-UHFFFAOYSA-N
XLogP4.64
TPSA87.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.80
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-N-(3-chloro-4-methoxyphenyl)-5-fluoro-2-N-(1H-indazol-5-yl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(3-chloro-4-methoxyphenyl)-5-fluoro-2-N-(1H-indazol-5-yl)pyrimidine-2,4-diamine (CID 66555727) is 4-N-(3-chloro-4-methoxyphenyl)-5-fluoro-2-N-(1H-indazol-5-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(3-chloro-4-methoxyphenyl)-5-fluoro-2-N-(1H-indazol-5-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(3-chloro-4-methoxyphenyl)-5-fluoro-2-N-(1H-indazol-5-yl)pyrimidine-2,4-diamine is COc1ccc(Nc2nc(Nc3ccc4[nH]ncc4c3)ncc2F)cc1Cl.
What is the InChIKey of 4-N-(3-chloro-4-methoxyphenyl)-5-fluoro-2-N-(1H-indazol-5-yl)pyrimidine-2,4-diamine?
The InChIKey is REFROZHXXNKETD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClFN6O/c1-27-16-5-3-12(7-13(16)19)23-17-14(20)9-21-18(25-17)24-11-2-4-15-10(6-11)8-22-26-15/h2-9H,1H3,(H,22,26)(H2,21,23,24,25).
What are the key properties of 4-N-(3-chloro-4-methoxyphenyl)-5-fluoro-2-N-(1H-indazol-5-yl)pyrimidine-2,4-diamine?
4-N-(3-chloro-4-methoxyphenyl)-5-fluoro-2-N-(1H-indazol-5-yl)pyrimidine-2,4-diamine has a molecular weight of 384.80 g/mol, XLogP of 4.64, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-chloro-4-methoxyphenyl)-5-fluoro-2-N-(1H-indazol-5-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 66555727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).