5-chloro-2-N-[4-(1-ethylpyrrolidin-3-yl)oxy-2-methylphenyl]-4-N-[2-(2-methylpropyl)phenyl]pyrimidine-2,4-diamine

C27H34ClN5O — CID 58235581

IUPAC5-chloro-2-N-[4-(1-ethylpyrrolidin-3-yl)oxy-2-methylphenyl]-4-N-[2-(2-methylpropyl)phenyl]pyrimidine-2,4-diamine
SMILESCCN1CCC(Oc2ccc(Nc3ncc(Cl)c(Nc4ccccc4CC(C)C)n3)c(C)c2)C1
InChIInChI=1S/C27H34ClN5O/c1-5-33-13-12-22(17-33)34-21-10-11-24(19(4)15-21)31-27-29-16-23(28)26(32-27)30-25-9-7-6-8-20(25)14-18(2)3/h6-11,15-16,18,22H,5,12-14,17H2,1-4H3,(H2,29,30,31,32)
InChIKeyRAWNFHZQDWQMMV-UHFFFAOYSA-N
MW480.06 g/mol
LogP6.60
Rot. Bonds9

About 5-chloro-2-N-[4-(1-ethylpyrrolidin-3-yl)oxy-2-methylphenyl]-4-N-[2-(2-methylpropyl)phenyl]pyrimidine-2,4-diamine

5-chloro-2-N-[4-(1-ethylpyrrolidin-3-yl)oxy-2-methylphenyl]-4-N-[2-(2-methylpropyl)phenyl]pyrimidine-2,4-diamine (PubChem CID 58235581) has the molecular formula C27H34ClN5O and a molecular weight of 480.06 g/mol. Its IUPAC name is 5-chloro-2-N-[4-(1-ethylpyrrolidin-3-yl)oxy-2-methylphenyl]-4-N-[2-(2-methylpropyl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-2-N-[4-(1-ethylpyrrolidin-3-yl)oxy-2-methylphenyl]-4-N-[2-(2-methylpropyl)phenyl]pyrimidine-2,4-diamine
PubChem CID58235581
Molecular FormulaC27H34ClN5O
Molecular Weight480.06 g/mol
Exact Mass479.25
IUPAC Name5-chloro-2-N-[4-(1-ethylpyrrolidin-3-yl)oxy-2-methylphenyl]-4-N-[2-(2-methylpropyl)phenyl]pyrimidine-2,4-diamine
SMILESCCN1CCC(Oc2ccc(Nc3ncc(Cl)c(Nc4ccccc4CC(C)C)n3)c(C)c2)C1
InChIInChI=1S/C27H34ClN5O/c1-5-33-13-12-22(17-33)34-21-10-11-24(19(4)15-21)31-27-29-16-23(28)26(32-27)30-25-9-7-6-8-20(25)14-18(2)3/h6-11,15-16,18,22H,5,12-14,17H2,1-4H3,(H2,29,30,31,32)
InChIKeyRAWNFHZQDWQMMV-UHFFFAOYSA-N
XLogP6.60
TPSA62.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.06
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-chloro-2-[2-ethoxy-4-(1-ethylpyrrolidin-3-yl)oxyanilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide
CID 11706885
5-chloro-4-N-(2-cyclohexylsulfonylphenyl)-2-N-[2-ethoxy-4-(1-ethylpyrrolidin-3-yl)oxyphenyl]pyrimidine-2,4-diamine
CID 11692889
2-[[5-chloro-2-[2-ethoxy-4-(1-methylpyrrolidin-3-yl)oxyanilino]pyrimidin-4-yl]amino]-N-(cyclopropylmethyl)benzenesulfonamide
CID 58235930
2-[[5-chloro-2-[2-methoxy-4-[(3S)-1-methylpyrrolidin-3-yl]oxyanilino]pyrimidin-4-yl]amino]-N-pentan-3-ylbenzenesulfonamide
CID 58235769
2-[[5-chloro-2-[2-methoxy-4-[(3S)-1-methylpyrrolidin-3-yl]oxyanilino]pyrimidin-4-yl]amino]-N-cyclobutylbenzenesulfonamide
CID 59737771
1-[4-[[5-chloro-4-[2-(methylaminomethyl)anilino]pyrimidin-2-yl]amino]-3-methylphenyl]piperidine-4-carboxamide
CID 58235913
2-N-[2-ethoxy-4-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]-5-iodo-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 70797503
5-chloro-2-N-[2-methoxy-5-methyl-4-(1-propylpiperidin-4-yl)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 168750498
5-chloro-2-N-[2-ethoxy-4-[(3R)-3-(ethylamino)pyrrolidin-1-yl]phenyl]-4-N-[2-(methylaminomethyl)phenyl]pyrimidine-2,4-diamine
CID 58235721
5-chloro-2-hydrazinyl-N-(4-methoxy-2-methylphenyl)pyrimidin-4-amine
CID 80918932
2-[[5-chloro-2-[2-ethoxy-4-[(3R)-1-methylpyrrolidin-3-yl]oxyanilino]pyrimidin-4-yl]-methylamino]-N-cyclopentylbenzenesulfonamide
CID 67208557
5-chloro-2-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-4-[2-[(sulfinatoamino)methyl]anilino]pyrimidine
CID 170310045

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-[4-(1-ethylpyrrolidin-3-yl)oxy-2-methylphenyl]-4-N-[2-(2-methylpropyl)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-2-N-[4-(1-ethylpyrrolidin-3-yl)oxy-2-methylphenyl]-4-N-[2-(2-methylpropyl)phenyl]pyrimidine-2,4-diamine (CID 58235581) is 5-chloro-2-N-[4-(1-ethylpyrrolidin-3-yl)oxy-2-methylphenyl]-4-N-[2-(2-methylpropyl)phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-2-N-[4-(1-ethylpyrrolidin-3-yl)oxy-2-methylphenyl]-4-N-[2-(2-methylpropyl)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-2-N-[4-(1-ethylpyrrolidin-3-yl)oxy-2-methylphenyl]-4-N-[2-(2-methylpropyl)phenyl]pyrimidine-2,4-diamine is CCN1CCC(Oc2ccc(Nc3ncc(Cl)c(Nc4ccccc4CC(C)C)n3)c(C)c2)C1.
What is the InChIKey of 5-chloro-2-N-[4-(1-ethylpyrrolidin-3-yl)oxy-2-methylphenyl]-4-N-[2-(2-methylpropyl)phenyl]pyrimidine-2,4-diamine?
The InChIKey is RAWNFHZQDWQMMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34ClN5O/c1-5-33-13-12-22(17-33)34-21-10-11-24(19(4)15-21)31-27-29-16-23(28)26(32-27)30-25-9-7-6-8-20(25)14-18(2)3/h6-11,15-16,18,22H,5,12-14,17H2,1-4H3,(H2,29,30,31,32).
What are the key properties of 5-chloro-2-N-[4-(1-ethylpyrrolidin-3-yl)oxy-2-methylphenyl]-4-N-[2-(2-methylpropyl)phenyl]pyrimidine-2,4-diamine?
5-chloro-2-N-[4-(1-ethylpyrrolidin-3-yl)oxy-2-methylphenyl]-4-N-[2-(2-methylpropyl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 480.06 g/mol, XLogP of 6.60, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-N-[4-(1-ethylpyrrolidin-3-yl)oxy-2-methylphenyl]-4-N-[2-(2-methylpropyl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 58235581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).