N-[4-[2-(2,4-dimethylpyrrolidin-1-yl)ethoxy]phenyl]-4-(3-methoxyphenyl)sulfanylpyrimidin-2-amine

C25H30N4O2S — CID 18327464

IUPACN-[4-[2-(2,4-dimethylpyrrolidin-1-yl)ethoxy]phenyl]-4-(3-methoxyphenyl)sulfanylpyrimidin-2-amine
SMILESCOc1cccc(Sc2ccnc(Nc3ccc(OCCN4CC(C)CC4C)cc3)n2)c1
InChIInChI=1S/C25H30N4O2S/c1-18-15-19(2)29(17-18)13-14-31-21-9-7-20(8-10-21)27-25-26-12-11-24(28-25)32-23-6-4-5-22(16-23)30-3/h4-12,16,18-19H,13-15,17H2,1-3H3,(H,26,27,28)
InChIKeyUQQIQNFCKDZHOH-UHFFFAOYSA-N
MW450.61 g/mol
LogP5.49
Rot. Bonds9

About N-[4-[2-(2,4-dimethylpyrrolidin-1-yl)ethoxy]phenyl]-4-(3-methoxyphenyl)sulfanylpyrimidin-2-amine

N-[4-[2-(2,4-dimethylpyrrolidin-1-yl)ethoxy]phenyl]-4-(3-methoxyphenyl)sulfanylpyrimidin-2-amine (PubChem CID 18327464) has the molecular formula C25H30N4O2S and a molecular weight of 450.61 g/mol. Its IUPAC name is N-[4-[2-(2,4-dimethylpyrrolidin-1-yl)ethoxy]phenyl]-4-(3-methoxyphenyl)sulfanylpyrimidin-2-amine.

Molecular Properties

Compound NameN-[4-[2-(2,4-dimethylpyrrolidin-1-yl)ethoxy]phenyl]-4-(3-methoxyphenyl)sulfanylpyrimidin-2-amine
PubChem CID18327464
Molecular FormulaC25H30N4O2S
Molecular Weight450.61 g/mol
Exact Mass450.21
IUPAC NameN-[4-[2-(2,4-dimethylpyrrolidin-1-yl)ethoxy]phenyl]-4-(3-methoxyphenyl)sulfanylpyrimidin-2-amine
SMILESCOc1cccc(Sc2ccnc(Nc3ccc(OCCN4CC(C)CC4C)cc3)n2)c1
InChIInChI=1S/C25H30N4O2S/c1-18-15-19(2)29(17-18)13-14-31-21-9-7-20(8-10-21)27-25-26-12-11-24(28-25)32-23-6-4-5-22(16-23)30-3/h4-12,16,18-19H,13-15,17H2,1-3H3,(H,26,27,28)
InChIKeyUQQIQNFCKDZHOH-UHFFFAOYSA-N
XLogP5.49
TPSA59.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.61
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-(3-methoxyphenyl)sulfanyl-N-[3-(pyrrolidin-1-ylmethyl)phenyl]pyrimidin-2-amine
CID 18327482
[3-[[4-(3-methoxyphenyl)sulfanylpyrimidin-2-yl]amino]phenyl]methanol;hydrochloride
CID 18794206
N-[4-[[4-(3-methoxyphenyl)sulfanylpyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 59491776
2,4-dimethyl-1-[2-(4-methylphenoxy)ethyl]pyrrolidine
CID 142818530
2-cyano-N-[3-[[4-(3-methoxyphenyl)sulfanylpyrimidin-2-yl]amino]phenyl]acetamide
CID 59491552
3-(3-methoxyanilino)-N-[4-[2-(3-methoxyanilino)pyrimidin-4-yl]sulfanylphenyl]propanamide
CID 59491439
N-[2-cyano-4-[2-(4-methoxyanilino)pyrimidin-4-yl]sulfanylphenyl]acetamide
CID 140634330
2-cyano-N-[4-[[4-(4-methoxyphenyl)sulfanylpyrimidin-2-yl]amino]phenyl]acetamide
CID 59491712
2-N-(3-methoxyphenyl)-4-N-[4-(4-methylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 112904686
[2-[4-(2-piperidin-1-ylethoxy)anilino]pyrimidin-4-yl] N-(2,4-dimethoxyphenyl)-N-(2,6-dimethylphenyl)carbamate
CID 90713494
N-(4-morpholin-4-ylphenyl)-4-[3-(1,2,4-triazol-1-ylmethyl)phenyl]sulfanylpyrimidin-2-amine
CID 59491569
N-[3-(2-aminoethoxy)phenyl]-4-(2-methoxy-4-pyridinyl)pyrimidin-2-amine
CID 170970806

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(2,4-dimethylpyrrolidin-1-yl)ethoxy]phenyl]-4-(3-methoxyphenyl)sulfanylpyrimidin-2-amine?
The IUPAC name of N-[4-[2-(2,4-dimethylpyrrolidin-1-yl)ethoxy]phenyl]-4-(3-methoxyphenyl)sulfanylpyrimidin-2-amine (CID 18327464) is N-[4-[2-(2,4-dimethylpyrrolidin-1-yl)ethoxy]phenyl]-4-(3-methoxyphenyl)sulfanylpyrimidin-2-amine.
What is the SMILES notation for N-[4-[2-(2,4-dimethylpyrrolidin-1-yl)ethoxy]phenyl]-4-(3-methoxyphenyl)sulfanylpyrimidin-2-amine?
The canonical SMILES for N-[4-[2-(2,4-dimethylpyrrolidin-1-yl)ethoxy]phenyl]-4-(3-methoxyphenyl)sulfanylpyrimidin-2-amine is COc1cccc(Sc2ccnc(Nc3ccc(OCCN4CC(C)CC4C)cc3)n2)c1.
What is the InChIKey of N-[4-[2-(2,4-dimethylpyrrolidin-1-yl)ethoxy]phenyl]-4-(3-methoxyphenyl)sulfanylpyrimidin-2-amine?
The InChIKey is UQQIQNFCKDZHOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O2S/c1-18-15-19(2)29(17-18)13-14-31-21-9-7-20(8-10-21)27-25-26-12-11-24(28-25)32-23-6-4-5-22(16-23)30-3/h4-12,16,18-19H,13-15,17H2,1-3H3,(H,26,27,28).
What are the key properties of N-[4-[2-(2,4-dimethylpyrrolidin-1-yl)ethoxy]phenyl]-4-(3-methoxyphenyl)sulfanylpyrimidin-2-amine?
N-[4-[2-(2,4-dimethylpyrrolidin-1-yl)ethoxy]phenyl]-4-(3-methoxyphenyl)sulfanylpyrimidin-2-amine has a molecular weight of 450.61 g/mol, XLogP of 5.49, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(2,4-dimethylpyrrolidin-1-yl)ethoxy]phenyl]-4-(3-methoxyphenyl)sulfanylpyrimidin-2-amine is sourced from PubChem (CID 18327464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).