5-(7-fluoro-2H-indazol-3-yl)-4-N-methyl-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine

C21H21FN6O3 — CID 71224442

IUPAC5-(7-fluoro-2H-indazol-3-yl)-4-N-methyl-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
SMILESCNc1nc(Nc2cc(OC)c(OC)c(OC)c2)ncc1-c1[nH]nc2c(F)cccc12
InChIInChI=1S/C21H21FN6O3/c1-23-20-13(17-12-6-5-7-14(22)18(12)28-27-17)10-24-21(26-20)25-11-8-15(29-2)19(31-4)16(9-11)30-3/h5-10H,1-4H3,(H,27,28)(H2,23,24,25,26)
InChIKeyCSRTVJNXRLVZPK-UHFFFAOYSA-N
MW424.44 g/mol
LogP3.97
Rot. Bonds7

About 5-(7-fluoro-2H-indazol-3-yl)-4-N-methyl-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine

5-(7-fluoro-2H-indazol-3-yl)-4-N-methyl-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine (PubChem CID 71224442) has the molecular formula C21H21FN6O3 and a molecular weight of 424.44 g/mol. Its IUPAC name is 5-(7-fluoro-2H-indazol-3-yl)-4-N-methyl-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-(7-fluoro-2H-indazol-3-yl)-4-N-methyl-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
PubChem CID71224442
Molecular FormulaC21H21FN6O3
Molecular Weight424.44 g/mol
Exact Mass424.17
IUPAC Name5-(7-fluoro-2H-indazol-3-yl)-4-N-methyl-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
SMILESCNc1nc(Nc2cc(OC)c(OC)c(OC)c2)ncc1-c1[nH]nc2c(F)cccc12
InChIInChI=1S/C21H21FN6O3/c1-23-20-13(17-12-6-5-7-14(22)18(12)28-27-17)10-24-21(26-20)25-11-8-15(29-2)19(31-4)16(9-11)30-3/h5-10H,1-4H3,(H,27,28)(H2,23,24,25,26)
InChIKeyCSRTVJNXRLVZPK-UHFFFAOYSA-N
XLogP3.97
TPSA106.21 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.44
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

5-(7-fluoro-2H-indazol-3-yl)-4-N-methyl-2-N-[3-methyl-5-(oxan-4-ylsulfonyl)phenyl]pyrimidine-2,4-diamine
CID 71224751
5-(7-fluoro-2H-indazol-3-yl)-2-N-(3-methoxy-5-methylsulfonylphenyl)pyrimidine-2,4-diamine
CID 67419032
N-[2-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]phenyl]ethanesulfonamide
CID 90864546
5-fluoro-4-[5-fluoro-2-(sulfinoamino)anilino]-2-(3,4,5-trimethoxyanilino)pyrimidine
CID 66953317
4-N-[4-(benzylsulfonylmethyl)phenyl]-5-fluoro-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
CID 58123153
4-N-[3-ethyl-2-(methylsulfonylmethyl)phenyl]-5-fluoro-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
CID 58236299
5-(5-fluoro-6-methyl-2H-pyrazolo[3,4-b]pyridin-3-yl)-4-N-methyl-2-N-(3-methyl-5-methylsulfonylphenyl)pyrimidine-2,4-diamine
CID 67420758
5-fluoro-2-N,4-N-bis(3-methoxyphenyl)pyrimidine-2,4-diamine
CID 22061080
5-fluoro-4-[5-methoxy-2-(sulfinoamino)anilino]-2-(3,4,5-trimethoxyanilino)pyrimidine
CID 66953198
7-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]spiro[2,5-dihydropyrido[3,2-b][1,4]oxazepine-3,1'-cyclopropane]-4-one
CID 123665831
4-[5-(2,4-dichlorophenyl)-1H-pyrazol-4-yl]-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine
CID 58641651
4-(3-methoxyanilino)-2-(3,4,5-trimethoxyanilino)pyrimidine-5-carboxamide
CID 59145704

Frequently Asked Questions

What is the IUPAC name of 5-(7-fluoro-2H-indazol-3-yl)-4-N-methyl-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-(7-fluoro-2H-indazol-3-yl)-4-N-methyl-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine (CID 71224442) is 5-(7-fluoro-2H-indazol-3-yl)-4-N-methyl-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-(7-fluoro-2H-indazol-3-yl)-4-N-methyl-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-(7-fluoro-2H-indazol-3-yl)-4-N-methyl-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine is CNc1nc(Nc2cc(OC)c(OC)c(OC)c2)ncc1-c1[nH]nc2c(F)cccc12.
What is the InChIKey of 5-(7-fluoro-2H-indazol-3-yl)-4-N-methyl-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine?
The InChIKey is CSRTVJNXRLVZPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN6O3/c1-23-20-13(17-12-6-5-7-14(22)18(12)28-27-17)10-24-21(26-20)25-11-8-15(29-2)19(31-4)16(9-11)30-3/h5-10H,1-4H3,(H,27,28)(H2,23,24,25,26).
What are the key properties of 5-(7-fluoro-2H-indazol-3-yl)-4-N-methyl-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine?
5-(7-fluoro-2H-indazol-3-yl)-4-N-methyl-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine has a molecular weight of 424.44 g/mol, XLogP of 3.97, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(7-fluoro-2H-indazol-3-yl)-4-N-methyl-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 71224442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).