5-[4-[(3-chlorophenyl)methoxy]-2-[3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-5-yl]sulfanylpyridin-2-amine;5-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylpyridin-2-amine

C45H53ClN12O3S2 — CID 157490698

IUPAC5-[4-[(3-chlorophenyl)methoxy]-2-[3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-5-yl]sulfanylpyridin-2-amine;5-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylpyridin-2-amine
SMILESCN(C)C1CCN(c2ncc(Sc3ccc(N)nc3)c(OCc3cccc(Cl)c3)n2)C1.COc1cccc(COc2nc(N3CCC(N(C)C)C3)ncc2Sc2ccc(N)nc2)c1
InChIInChI=1S/C23H28N6O2S.C22H25ClN6OS/c1-28(2)17-9-10-29(14-17)23-26-13-20(32-19-7-8-21(24)25-12-19)22(27-23)31-15-16-5-4-6-18(11-16)30-3;1-28(2)17-8-9-29(13-17)22-26-12-19(31-18-6-7-20(24)25-11-18)21(27-22)30-14-15-4-3-5-16(23)10-15/h4-8,11-13,17H,9-10,14-15H2,1-3H3,(H2,24,25);3-7,10-12,17H,8-9,13-14H2,1-2H3,(H2,24,25)
InChIKeyBXFUHLWIIJBNLM-UHFFFAOYSA-N
MW909.59 g/mol
LogP7.31
Rot. Bonds15

About 5-[4-[(3-chlorophenyl)methoxy]-2-[3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-5-yl]sulfanylpyridin-2-amine;5-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylpyridin-2-amine

5-[4-[(3-chlorophenyl)methoxy]-2-[3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-5-yl]sulfanylpyridin-2-amine;5-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylpyridin-2-amine (PubChem CID 157490698) has the molecular formula C45H53ClN12O3S2 and a molecular weight of 909.59 g/mol. Its IUPAC name is 5-[4-[(3-chlorophenyl)methoxy]-2-[3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-5-yl]sulfanylpyridin-2-amine;5-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylpyridin-2-amine.

Molecular Properties

Compound Name5-[4-[(3-chlorophenyl)methoxy]-2-[3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-5-yl]sulfanylpyridin-2-amine;5-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylpyridin-2-amine
PubChem CID157490698
Molecular FormulaC45H53ClN12O3S2
Molecular Weight909.59 g/mol
Exact Mass908.35
IUPAC Name5-[4-[(3-chlorophenyl)methoxy]-2-[3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-5-yl]sulfanylpyridin-2-amine;5-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylpyridin-2-amine
SMILESCN(C)C1CCN(c2ncc(Sc3ccc(N)nc3)c(OCc3cccc(Cl)c3)n2)C1.COc1cccc(COc2nc(N3CCC(N(C)C)C3)ncc2Sc2ccc(N)nc2)c1
InChIInChI=1S/C23H28N6O2S.C22H25ClN6OS/c1-28(2)17-9-10-29(14-17)23-26-13-20(32-19-7-8-21(24)25-12-19)22(27-23)31-15-16-5-4-6-18(11-16)30-3;1-28(2)17-8-9-29(13-17)22-26-12-19(31-18-6-7-20(24)25-11-18)21(27-22)30-14-15-4-3-5-16(23)10-15/h4-8,11-13,17H,9-10,14-15H2,1-3H3,(H2,24,25);3-7,10-12,17H,8-9,13-14H2,1-2H3,(H2,24,25)
InChIKeyBXFUHLWIIJBNLM-UHFFFAOYSA-N
XLogP7.31
TPSA170.03 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds15
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500909.59
LogP ≤ 57.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Analyze 5-[4-[(3-chlorophenyl)methoxy]-2-[3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-5-yl]sulfanylpyridin-2-amine;5-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylpyridin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(3-chlorophenyl)methoxy]-2-[3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-5-yl]sulfanylpyridin-2-amine;5-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylpyridin-2-amine?
The IUPAC name of 5-[4-[(3-chlorophenyl)methoxy]-2-[3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-5-yl]sulfanylpyridin-2-amine;5-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylpyridin-2-amine (CID 157490698) is 5-[4-[(3-chlorophenyl)methoxy]-2-[3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-5-yl]sulfanylpyridin-2-amine;5-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylpyridin-2-amine.
What is the SMILES notation for 5-[4-[(3-chlorophenyl)methoxy]-2-[3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-5-yl]sulfanylpyridin-2-amine;5-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylpyridin-2-amine?
The canonical SMILES for 5-[4-[(3-chlorophenyl)methoxy]-2-[3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-5-yl]sulfanylpyridin-2-amine;5-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylpyridin-2-amine is CN(C)C1CCN(c2ncc(Sc3ccc(N)nc3)c(OCc3cccc(Cl)c3)n2)C1.COc1cccc(COc2nc(N3CCC(N(C)C)C3)ncc2Sc2ccc(N)nc2)c1.
What is the InChIKey of 5-[4-[(3-chlorophenyl)methoxy]-2-[3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-5-yl]sulfanylpyridin-2-amine;5-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylpyridin-2-amine?
The InChIKey is BXFUHLWIIJBNLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O2S.C22H25ClN6OS/c1-28(2)17-9-10-29(14-17)23-26-13-20(32-19-7-8-21(24)25-12-19)22(27-23)31-15-16-5-4-6-18(11-16)30-3;1-28(2)17-8-9-29(13-17)22-26-12-19(31-18-6-7-20(24)25-11-18)21(27-22)30-14-15-4-3-5-16(23)10-15/h4-8,11-13,17H,9-10,14-15H2,1-3H3,(H2,24,25);3-7,10-12,17H,8-9,13-14H2,1-2H3,(H2,24,25).
What are the key properties of 5-[4-[(3-chlorophenyl)methoxy]-2-[3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-5-yl]sulfanylpyridin-2-amine;5-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylpyridin-2-amine?
5-[4-[(3-chlorophenyl)methoxy]-2-[3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-5-yl]sulfanylpyridin-2-amine;5-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylpyridin-2-amine has a molecular weight of 909.59 g/mol, XLogP of 7.31, 15 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(3-chlorophenyl)methoxy]-2-[3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-5-yl]sulfanylpyridin-2-amine;5-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylpyridin-2-amine is sourced from PubChem (CID 157490698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).