6-[3-[1-[4-chloro-6-(4-methoxyanilino)pyrimidin-2-yl]pyrrolidin-3-yl]pyrrolidin-1-yl]-4-N-(3-fluoro-4-methoxyphenyl)-2-N-(4-methoxyphenyl)pyrimidine-2,4-diamine

C37H39ClFN9O3 — CID 123366306

IUPAC6-[3-[1-[4-chloro-6-(4-methoxyanilino)pyrimidin-2-yl]pyrrolidin-3-yl]pyrrolidin-1-yl]-4-N-(3-fluoro-4-methoxyphenyl)-2-N-(4-methoxyphenyl)pyrimidine-2,4-diamine
SMILESCOc1ccc(Nc2cc(Cl)nc(N3CCC(C4CCN(c5cc(Nc6ccc(OC)c(F)c6)nc(Nc6ccc(OC)cc6)n5)C4)C3)n2)cc1
InChIInChI=1S/C37H39ClFN9O3/c1-49-28-9-4-25(5-10-28)40-33-19-32(38)43-37(45-33)48-17-15-24(22-48)23-14-16-47(21-23)35-20-34(41-27-8-13-31(51-3)30(39)18-27)44-36(46-35)42-26-6-11-29(50-2)12-7-26/h4-13,18-20,23-24H,14-17,21-22H2,1-3H3,(H,40,43,45)(H2,41,42,44,46)
InChIKeyXCIWMAHDFAOOGE-UHFFFAOYSA-N
MW712.23 g/mol
LogP7.67
Rot. Bonds12

About 6-[3-[1-[4-chloro-6-(4-methoxyanilino)pyrimidin-2-yl]pyrrolidin-3-yl]pyrrolidin-1-yl]-4-N-(3-fluoro-4-methoxyphenyl)-2-N-(4-methoxyphenyl)pyrimidine-2,4-diamine

6-[3-[1-[4-chloro-6-(4-methoxyanilino)pyrimidin-2-yl]pyrrolidin-3-yl]pyrrolidin-1-yl]-4-N-(3-fluoro-4-methoxyphenyl)-2-N-(4-methoxyphenyl)pyrimidine-2,4-diamine (PubChem CID 123366306) has the molecular formula C37H39ClFN9O3 and a molecular weight of 712.23 g/mol. Its IUPAC name is 6-[3-[1-[4-chloro-6-(4-methoxyanilino)pyrimidin-2-yl]pyrrolidin-3-yl]pyrrolidin-1-yl]-4-N-(3-fluoro-4-methoxyphenyl)-2-N-(4-methoxyphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-[3-[1-[4-chloro-6-(4-methoxyanilino)pyrimidin-2-yl]pyrrolidin-3-yl]pyrrolidin-1-yl]-4-N-(3-fluoro-4-methoxyphenyl)-2-N-(4-methoxyphenyl)pyrimidine-2,4-diamine
PubChem CID123366306
Molecular FormulaC37H39ClFN9O3
Molecular Weight712.23 g/mol
Exact Mass711.28
IUPAC Name6-[3-[1-[4-chloro-6-(4-methoxyanilino)pyrimidin-2-yl]pyrrolidin-3-yl]pyrrolidin-1-yl]-4-N-(3-fluoro-4-methoxyphenyl)-2-N-(4-methoxyphenyl)pyrimidine-2,4-diamine
SMILESCOc1ccc(Nc2cc(Cl)nc(N3CCC(C4CCN(c5cc(Nc6ccc(OC)c(F)c6)nc(Nc6ccc(OC)cc6)n5)C4)C3)n2)cc1
InChIInChI=1S/C37H39ClFN9O3/c1-49-28-9-4-25(5-10-28)40-33-19-32(38)43-37(45-33)48-17-15-24(22-48)23-14-16-47(21-23)35-20-34(41-27-8-13-31(51-3)30(39)18-27)44-36(46-35)42-26-6-11-29(50-2)12-7-26/h4-13,18-20,23-24H,14-17,21-22H2,1-3H3,(H,40,43,45)(H2,41,42,44,46)
InChIKeyXCIWMAHDFAOOGE-UHFFFAOYSA-N
XLogP7.67
TPSA121.82 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500712.23
LogP ≤ 57.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 6-[3-[1-[4-chloro-6-(4-methoxyanilino)pyrimidin-2-yl]pyrrolidin-3-yl]pyrrolidin-1-yl]-4-N-(3-fluoro-4-methoxyphenyl)-2-N-(4-methoxyphenyl)pyrimidine-2,4-diamine with MolForge

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Related Compounds

4-chloro-N-(4-methoxyphenyl)-6-(4-methylpiperidin-1-yl)pyrimidin-2-amine
CID 88570930
6-chloro-2-N-(4-methoxyphenyl)-4-N-(4-methylphenyl)pyrimidine-2,4-diamine
CID 88571005
6-chloro-2-ethyl-N-(3-fluoro-4-methoxyphenyl)pyrimidin-4-amine
CID 80936780
4-N-(4-methoxyphenyl)-6-(4-methylpiperazin-1-yl)-2-N-phenylpyrimidine-2,4-diamine
CID 46847417
2-N-(4-methoxyphenyl)-6-piperidin-1-yl-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 57399459
6-(azepan-1-yl)-2-N-cycloheptyl-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4-diamine
CID 10296205
6-chloro-2-N-cycloheptyl-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4-diamine;2-N-cycloheptyl-4-N-(3-fluoro-4-methoxyphenyl)-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine;methane;pyrrolidine
CID 162241699
6-chloro-2-N-cyclohexyl-4-N-(4-methoxyphenyl)pyrimidine-2,4-diamine
CID 88570909
4,6-dichloro-N-(4-methoxyphenyl)pyrimidin-2-amine
CID 10849619
3-chloro-6-(3-fluoro-4-methoxyanilino)pyridine-2-carboxylic acid
CID 43381012
2-N-(3,4-dimethoxyphenyl)-4-N-(4-methoxyphenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine
CID 18580158
4-chloro-6-[(3R)-3-fluoropyrrolidin-1-yl]-N-(4-piperidin-1-ylphenyl)pyrimidin-2-amine
CID 167225907

Frequently Asked Questions

What is the IUPAC name of 6-[3-[1-[4-chloro-6-(4-methoxyanilino)pyrimidin-2-yl]pyrrolidin-3-yl]pyrrolidin-1-yl]-4-N-(3-fluoro-4-methoxyphenyl)-2-N-(4-methoxyphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 6-[3-[1-[4-chloro-6-(4-methoxyanilino)pyrimidin-2-yl]pyrrolidin-3-yl]pyrrolidin-1-yl]-4-N-(3-fluoro-4-methoxyphenyl)-2-N-(4-methoxyphenyl)pyrimidine-2,4-diamine (CID 123366306) is 6-[3-[1-[4-chloro-6-(4-methoxyanilino)pyrimidin-2-yl]pyrrolidin-3-yl]pyrrolidin-1-yl]-4-N-(3-fluoro-4-methoxyphenyl)-2-N-(4-methoxyphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 6-[3-[1-[4-chloro-6-(4-methoxyanilino)pyrimidin-2-yl]pyrrolidin-3-yl]pyrrolidin-1-yl]-4-N-(3-fluoro-4-methoxyphenyl)-2-N-(4-methoxyphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 6-[3-[1-[4-chloro-6-(4-methoxyanilino)pyrimidin-2-yl]pyrrolidin-3-yl]pyrrolidin-1-yl]-4-N-(3-fluoro-4-methoxyphenyl)-2-N-(4-methoxyphenyl)pyrimidine-2,4-diamine is COc1ccc(Nc2cc(Cl)nc(N3CCC(C4CCN(c5cc(Nc6ccc(OC)c(F)c6)nc(Nc6ccc(OC)cc6)n5)C4)C3)n2)cc1.
What is the InChIKey of 6-[3-[1-[4-chloro-6-(4-methoxyanilino)pyrimidin-2-yl]pyrrolidin-3-yl]pyrrolidin-1-yl]-4-N-(3-fluoro-4-methoxyphenyl)-2-N-(4-methoxyphenyl)pyrimidine-2,4-diamine?
The InChIKey is XCIWMAHDFAOOGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39ClFN9O3/c1-49-28-9-4-25(5-10-28)40-33-19-32(38)43-37(45-33)48-17-15-24(22-48)23-14-16-47(21-23)35-20-34(41-27-8-13-31(51-3)30(39)18-27)44-36(46-35)42-26-6-11-29(50-2)12-7-26/h4-13,18-20,23-24H,14-17,21-22H2,1-3H3,(H,40,43,45)(H2,41,42,44,46).
What are the key properties of 6-[3-[1-[4-chloro-6-(4-methoxyanilino)pyrimidin-2-yl]pyrrolidin-3-yl]pyrrolidin-1-yl]-4-N-(3-fluoro-4-methoxyphenyl)-2-N-(4-methoxyphenyl)pyrimidine-2,4-diamine?
6-[3-[1-[4-chloro-6-(4-methoxyanilino)pyrimidin-2-yl]pyrrolidin-3-yl]pyrrolidin-1-yl]-4-N-(3-fluoro-4-methoxyphenyl)-2-N-(4-methoxyphenyl)pyrimidine-2,4-diamine has a molecular weight of 712.23 g/mol, XLogP of 7.67, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[1-[4-chloro-6-(4-methoxyanilino)pyrimidin-2-yl]pyrrolidin-3-yl]pyrrolidin-1-yl]-4-N-(3-fluoro-4-methoxyphenyl)-2-N-(4-methoxyphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 123366306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).