N-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-methoxyphenyl]-5-fluoro-4-(1H-indol-3-yl)pyrimidin-2-amine

C21H20FN5O2S — CID 156804802

IUPACN-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-methoxyphenyl]-5-fluoro-4-(1H-indol-3-yl)pyrimidin-2-amine
SMILESCOc1cc(N=S(C)(C)=O)ccc1Nc1ncc(F)c(-c2c[nH]c3ccccc23)n1
InChIInChI=1S/C21H20FN5O2S/c1-29-19-10-13(27-30(2,3)28)8-9-18(19)25-21-24-12-16(22)20(26-21)15-11-23-17-7-5-4-6-14(15)17/h4-12,23H,1-3H3,(H,24,25,26)
InChIKeyBAXUZMOCALAVQU-UHFFFAOYSA-N
MW425.49 g/mol
LogP4.88
Rot. Bonds5

About N-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-methoxyphenyl]-5-fluoro-4-(1H-indol-3-yl)pyrimidin-2-amine

N-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-methoxyphenyl]-5-fluoro-4-(1H-indol-3-yl)pyrimidin-2-amine (PubChem CID 156804802) has the molecular formula C21H20FN5O2S and a molecular weight of 425.49 g/mol. Its IUPAC name is N-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-methoxyphenyl]-5-fluoro-4-(1H-indol-3-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-methoxyphenyl]-5-fluoro-4-(1H-indol-3-yl)pyrimidin-2-amine
PubChem CID156804802
Molecular FormulaC21H20FN5O2S
Molecular Weight425.49 g/mol
Exact Mass425.13
IUPAC NameN-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-methoxyphenyl]-5-fluoro-4-(1H-indol-3-yl)pyrimidin-2-amine
SMILESCOc1cc(N=S(C)(C)=O)ccc1Nc1ncc(F)c(-c2c[nH]c3ccccc23)n1
InChIInChI=1S/C21H20FN5O2S/c1-29-19-10-13(27-30(2,3)28)8-9-18(19)25-21-24-12-16(22)20(26-21)15-11-23-17-7-5-4-6-14(15)17/h4-12,23H,1-3H3,(H,24,25,26)
InChIKeyBAXUZMOCALAVQU-UHFFFAOYSA-N
XLogP4.88
TPSA92.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-fluoro-N-[4-(1-imino-1-oxo-1,4-thiazinan-4-yl)-2-methoxyphenyl]-4-(1H-indol-3-yl)pyrimidin-2-amine
CID 156804771
N-[[3-[5-chloro-2-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-methoxyanilino]pyrimidin-4-yl]-1H-indol-6-yl]methyl]prop-2-enamide
CID 156804697
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
(E)-N-[2-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-5-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]-4-(dimethylamino)but-2-enamide
CID 156576189
N-[4-(4-amino-1-oxo-1λ5-phosphinan-1-yl)-2-methoxyphenyl]-4-(1H-indol-3-yl)-5-methylpyrimidin-2-amine
CID 58071452
(E)-4-(dimethylamino)-N-[2-fluoro-5-[[4-(1H-indol-3-yl)-5-methylpyrimidin-2-yl]amino]-4-methoxyphenyl]but-2-enamide
CID 171103788
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
N-[5-[[5-fluoro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2-pyridinyl]propanamide
CID 162512639
3-[5-fluoro-2-[(3-methoxy-1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-methyl-1H-indol-7-amine
CID 167088857
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

Frequently Asked Questions

What is the IUPAC name of N-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-methoxyphenyl]-5-fluoro-4-(1H-indol-3-yl)pyrimidin-2-amine?
The IUPAC name of N-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-methoxyphenyl]-5-fluoro-4-(1H-indol-3-yl)pyrimidin-2-amine (CID 156804802) is N-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-methoxyphenyl]-5-fluoro-4-(1H-indol-3-yl)pyrimidin-2-amine.
What is the SMILES notation for N-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-methoxyphenyl]-5-fluoro-4-(1H-indol-3-yl)pyrimidin-2-amine?
The canonical SMILES for N-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-methoxyphenyl]-5-fluoro-4-(1H-indol-3-yl)pyrimidin-2-amine is COc1cc(N=S(C)(C)=O)ccc1Nc1ncc(F)c(-c2c[nH]c3ccccc23)n1.
What is the InChIKey of N-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-methoxyphenyl]-5-fluoro-4-(1H-indol-3-yl)pyrimidin-2-amine?
The InChIKey is BAXUZMOCALAVQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5O2S/c1-29-19-10-13(27-30(2,3)28)8-9-18(19)25-21-24-12-16(22)20(26-21)15-11-23-17-7-5-4-6-14(15)17/h4-12,23H,1-3H3,(H,24,25,26).
What are the key properties of N-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-methoxyphenyl]-5-fluoro-4-(1H-indol-3-yl)pyrimidin-2-amine?
N-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-methoxyphenyl]-5-fluoro-4-(1H-indol-3-yl)pyrimidin-2-amine has a molecular weight of 425.49 g/mol, XLogP of 4.88, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-2-methoxyphenyl]-5-fluoro-4-(1H-indol-3-yl)pyrimidin-2-amine is sourced from PubChem (CID 156804802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).