1-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-4-(1-imino-1-oxo-1,4-thiazinan-4-yl)-2-N-pyridin-2-ylbenzene-1,2-diamine

C27H25ClN8OS — CID 156804730

IUPAC1-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-4-(1-imino-1-oxo-1,4-thiazinan-4-yl)-2-N-pyridin-2-ylbenzene-1,2-diamine
SMILES[H]N=S1(=O)CCN(c2ccc(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)c(Nc3ccccn3)c2)CC1
InChIInChI=1S/C27H25ClN8OS/c28-21-17-32-27(35-26(21)20-16-31-22-6-2-1-5-19(20)22)34-23-9-8-18(36-11-13-38(29,37)14-12-36)15-24(23)33-25-7-3-4-10-30-25/h1-10,15-17,29,31H,11-14H2,(H,30,33)(H,32,34,35)
InChIKeyHZVJEZNLHYROSC-UHFFFAOYSA-N
MW545.07 g/mol
LogP6.03
Rot. Bonds6

About 1-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-4-(1-imino-1-oxo-1,4-thiazinan-4-yl)-2-N-pyridin-2-ylbenzene-1,2-diamine

1-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-4-(1-imino-1-oxo-1,4-thiazinan-4-yl)-2-N-pyridin-2-ylbenzene-1,2-diamine (PubChem CID 156804730) has the molecular formula C27H25ClN8OS and a molecular weight of 545.07 g/mol. Its IUPAC name is 1-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-4-(1-imino-1-oxo-1,4-thiazinan-4-yl)-2-N-pyridin-2-ylbenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-4-(1-imino-1-oxo-1,4-thiazinan-4-yl)-2-N-pyridin-2-ylbenzene-1,2-diamine
PubChem CID156804730
Molecular FormulaC27H25ClN8OS
Molecular Weight545.07 g/mol
Exact Mass544.16
IUPAC Name1-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-4-(1-imino-1-oxo-1,4-thiazinan-4-yl)-2-N-pyridin-2-ylbenzene-1,2-diamine
SMILES[H]N=S1(=O)CCN(c2ccc(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)c(Nc3ccccn3)c2)CC1
InChIInChI=1S/C27H25ClN8OS/c28-21-17-32-27(35-26(21)20-16-31-22-6-2-1-5-19(20)22)34-23-9-8-18(36-11-13-38(29,37)14-12-36)15-24(23)33-25-7-3-4-10-30-25/h1-10,15-17,29,31H,11-14H2,(H,30,33)(H,32,34,35)
InChIKeyHZVJEZNLHYROSC-UHFFFAOYSA-N
XLogP6.03
TPSA122.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.07
LogP ≤ 56.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 1-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-4-(1-imino-1-oxo-1,4-thiazinan-4-yl)-2-N-pyridin-2-ylbenzene-1,2-diamine with MolForge

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Related Compounds

5-chloro-N-[5-chloro-2-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-amine
CID 150629559
5-chloro-N-[3-chloro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-amine
CID 152144838
5-chloro-4-(1H-indol-3-yl)-N-(4-(2-(4-methylpiperazin-1-yl)ethyl)phenyl)pyrimidin-2-amine
CID 44431460
5-chloro-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-(1H-pyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-amine
CID 118735331
N-[2-[[5-chloro-2-[[2-(thiomorpholin-4-ylmethyl)-3H-benzimidazol-5-yl]amino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 162654639
N-benzyl-6-[5-chloro-2-(1-propan-2-ylsulfonylpiperidin-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]pyridin-2-amine
CID 86292239
5-chloro-4-[7-(1,1-dioxo-1,4-thiazinan-4-yl)-1H-indol-3-yl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine
CID 142751777
(3R)-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-1-azabicyclo[2.2.2]octan-3-amine
CID 145444108
N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-1-azabicyclo[2.2.2]octan-3-amine
CID 162643682
5-chloro-4-(1H-indol-3-yl)-N-(3-phenylpiperidin-3-yl)pyrimidin-2-amine
CID 162668359
5-chloro-4-(1H-indol-3-yl)-N-(4-phenylpiperidin-3-yl)pyrimidin-2-amine
CID 162670129
N-[5-chloro-4-(1-ethylsulfonylindol-3-yl)pyrimidin-2-yl]-1-[2-(dimethylamino)ethyl]indol-5-amine
CID 163288419

Frequently Asked Questions

What is the IUPAC name of 1-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-4-(1-imino-1-oxo-1,4-thiazinan-4-yl)-2-N-pyridin-2-ylbenzene-1,2-diamine?
The IUPAC name of 1-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-4-(1-imino-1-oxo-1,4-thiazinan-4-yl)-2-N-pyridin-2-ylbenzene-1,2-diamine (CID 156804730) is 1-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-4-(1-imino-1-oxo-1,4-thiazinan-4-yl)-2-N-pyridin-2-ylbenzene-1,2-diamine.
What is the SMILES notation for 1-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-4-(1-imino-1-oxo-1,4-thiazinan-4-yl)-2-N-pyridin-2-ylbenzene-1,2-diamine?
The canonical SMILES for 1-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-4-(1-imino-1-oxo-1,4-thiazinan-4-yl)-2-N-pyridin-2-ylbenzene-1,2-diamine is [H]N=S1(=O)CCN(c2ccc(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)c(Nc3ccccn3)c2)CC1.
What is the InChIKey of 1-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-4-(1-imino-1-oxo-1,4-thiazinan-4-yl)-2-N-pyridin-2-ylbenzene-1,2-diamine?
The InChIKey is HZVJEZNLHYROSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN8OS/c28-21-17-32-27(35-26(21)20-16-31-22-6-2-1-5-19(20)22)34-23-9-8-18(36-11-13-38(29,37)14-12-36)15-24(23)33-25-7-3-4-10-30-25/h1-10,15-17,29,31H,11-14H2,(H,30,33)(H,32,34,35).
What are the key properties of 1-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-4-(1-imino-1-oxo-1,4-thiazinan-4-yl)-2-N-pyridin-2-ylbenzene-1,2-diamine?
1-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-4-(1-imino-1-oxo-1,4-thiazinan-4-yl)-2-N-pyridin-2-ylbenzene-1,2-diamine has a molecular weight of 545.07 g/mol, XLogP of 6.03, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-4-(1-imino-1-oxo-1,4-thiazinan-4-yl)-2-N-pyridin-2-ylbenzene-1,2-diamine is sourced from PubChem (CID 156804730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).