5-chloro-N-[2-(cyclopropylmethoxy)-4-(cyclopropylsulfonimidoyl)phenyl]-4-(1H-indol-3-yl)pyrimidin-2-amine

C25H24ClN5O2S — CID 156804695

IUPAC5-chloro-N-[2-(cyclopropylmethoxy)-4-(cyclopropylsulfonimidoyl)phenyl]-4-(1H-indol-3-yl)pyrimidin-2-amine
SMILES[H]N=S(=O)(c1ccc(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)c(OCC2CC2)c1)C1CC1
InChIInChI=1S/C25H24ClN5O2S/c26-20-13-29-25(31-24(20)19-12-28-21-4-2-1-3-18(19)21)30-22-10-9-17(34(27,32)16-7-8-16)11-23(22)33-14-15-5-6-15/h1-4,9-13,15-16,27-28H,5-8,14H2,(H,29,30,31)
InChIKeyFSRPFNLVYZEVNL-UHFFFAOYSA-N
MW494.02 g/mol
LogP6.38
Rot. Bonds8

About 5-chloro-N-[2-(cyclopropylmethoxy)-4-(cyclopropylsulfonimidoyl)phenyl]-4-(1H-indol-3-yl)pyrimidin-2-amine

5-chloro-N-[2-(cyclopropylmethoxy)-4-(cyclopropylsulfonimidoyl)phenyl]-4-(1H-indol-3-yl)pyrimidin-2-amine (PubChem CID 156804695) has the molecular formula C25H24ClN5O2S and a molecular weight of 494.02 g/mol. Its IUPAC name is 5-chloro-N-[2-(cyclopropylmethoxy)-4-(cyclopropylsulfonimidoyl)phenyl]-4-(1H-indol-3-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name5-chloro-N-[2-(cyclopropylmethoxy)-4-(cyclopropylsulfonimidoyl)phenyl]-4-(1H-indol-3-yl)pyrimidin-2-amine
PubChem CID156804695
Molecular FormulaC25H24ClN5O2S
Molecular Weight494.02 g/mol
Exact Mass493.13
IUPAC Name5-chloro-N-[2-(cyclopropylmethoxy)-4-(cyclopropylsulfonimidoyl)phenyl]-4-(1H-indol-3-yl)pyrimidin-2-amine
SMILES[H]N=S(=O)(c1ccc(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)c(OCC2CC2)c1)C1CC1
InChIInChI=1S/C25H24ClN5O2S/c26-20-13-29-25(31-24(20)19-12-28-21-4-2-1-3-18(19)21)30-22-10-9-17(34(27,32)16-7-8-16)11-23(22)33-14-15-5-6-15/h1-4,9-13,15-16,27-28H,5-8,14H2,(H,29,30,31)
InChIKeyFSRPFNLVYZEVNL-UHFFFAOYSA-N
XLogP6.38
TPSA103.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.02
LogP ≤ 56.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-(cyclopropylsulfonimidoyl)-2-methoxyphenyl]-4-(1H-indol-3-yl)-5-methylpyrimidin-2-amine
CID 156576308
5-chloro-4-(1H-indol-3-yl)-N-[2-methoxy-4-[4-(methylsulfonimidoyl)piperidin-1-yl]phenyl]pyrimidin-2-amine
CID 156804692
5-chloro-N-[4-(cyclopropylsulfonimidoyl)-2-methoxyphenyl]-4-quinazolin-4-ylpyrimidin-2-amine
CID 156804735
5-chloro-4-(1H-indol-3-yl)-N-[4-(methylsulfonimidoyl)phenyl]pyrimidin-2-amine
CID 156576120
N-[4-(4-aminopiperidin-1-yl)-2-methoxyphenyl]-5-chloro-4-(1H-indol-3-yl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 56599292
1-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine
CID 71270140
N-[4-(4-amino-1-oxo-1λ5-phosphinan-1-yl)-2-methoxyphenyl]-4-(1H-indol-3-yl)-5-methylpyrimidin-2-amine
CID 58071452
1-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-4-[2-(dimethylamino)ethoxy]-6-methoxybenzene-1,3-diamine
CID 118913189
3-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-4-methoxy-6-(4-methylpiperazin-1-yl)benzene-1,3-diamine
CID 73292722
cis-(1S,3R)-1-N-chloro-3-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]cyclohexane-1,3-diamine
CID 118426018
5-chloro-4-(1H-indol-3-yl)-N-[(3R,4R)-4-methylpiperidin-3-yl]pyrimidin-2-amine
CID 162674952
N-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-methoxyphenyl]-5-fluoro-4-(1H-indol-3-yl)pyrimidin-2-amine
CID 156804802

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[2-(cyclopropylmethoxy)-4-(cyclopropylsulfonimidoyl)phenyl]-4-(1H-indol-3-yl)pyrimidin-2-amine?
The IUPAC name of 5-chloro-N-[2-(cyclopropylmethoxy)-4-(cyclopropylsulfonimidoyl)phenyl]-4-(1H-indol-3-yl)pyrimidin-2-amine (CID 156804695) is 5-chloro-N-[2-(cyclopropylmethoxy)-4-(cyclopropylsulfonimidoyl)phenyl]-4-(1H-indol-3-yl)pyrimidin-2-amine.
What is the SMILES notation for 5-chloro-N-[2-(cyclopropylmethoxy)-4-(cyclopropylsulfonimidoyl)phenyl]-4-(1H-indol-3-yl)pyrimidin-2-amine?
The canonical SMILES for 5-chloro-N-[2-(cyclopropylmethoxy)-4-(cyclopropylsulfonimidoyl)phenyl]-4-(1H-indol-3-yl)pyrimidin-2-amine is [H]N=S(=O)(c1ccc(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)c(OCC2CC2)c1)C1CC1.
What is the InChIKey of 5-chloro-N-[2-(cyclopropylmethoxy)-4-(cyclopropylsulfonimidoyl)phenyl]-4-(1H-indol-3-yl)pyrimidin-2-amine?
The InChIKey is FSRPFNLVYZEVNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN5O2S/c26-20-13-29-25(31-24(20)19-12-28-21-4-2-1-3-18(19)21)30-22-10-9-17(34(27,32)16-7-8-16)11-23(22)33-14-15-5-6-15/h1-4,9-13,15-16,27-28H,5-8,14H2,(H,29,30,31).
What are the key properties of 5-chloro-N-[2-(cyclopropylmethoxy)-4-(cyclopropylsulfonimidoyl)phenyl]-4-(1H-indol-3-yl)pyrimidin-2-amine?
5-chloro-N-[2-(cyclopropylmethoxy)-4-(cyclopropylsulfonimidoyl)phenyl]-4-(1H-indol-3-yl)pyrimidin-2-amine has a molecular weight of 494.02 g/mol, XLogP of 6.38, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[2-(cyclopropylmethoxy)-4-(cyclopropylsulfonimidoyl)phenyl]-4-(1H-indol-3-yl)pyrimidin-2-amine is sourced from PubChem (CID 156804695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).