N-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-7-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-2-amine

C21H20N6O2S — CID 23646644

IUPACN-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-7-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-2-amine
SMILESO=S1(=O)CCN(c2ccc(Nc3ncc4ccn(-c5ccccn5)c4n3)cc2)CC1
InChIInChI=1S/C21H20N6O2S/c28-30(29)13-11-26(12-14-30)18-6-4-17(5-7-18)24-21-23-15-16-8-10-27(20(16)25-21)19-3-1-2-9-22-19/h1-10,15H,11-14H2,(H,23,24,25)
InChIKeyIADBDKSADXUIBX-UHFFFAOYSA-N
MW420.50 g/mol
LogP2.79
Rot. Bonds4

About N-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-7-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-2-amine

N-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-7-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 23646644) has the molecular formula C21H20N6O2S and a molecular weight of 420.50 g/mol. Its IUPAC name is N-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-7-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-7-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-2-amine
PubChem CID23646644
Molecular FormulaC21H20N6O2S
Molecular Weight420.50 g/mol
Exact Mass420.14
IUPAC NameN-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-7-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-2-amine
SMILESO=S1(=O)CCN(c2ccc(Nc3ncc4ccn(-c5ccccn5)c4n3)cc2)CC1
InChIInChI=1S/C21H20N6O2S/c28-30(29)13-11-26(12-14-30)18-6-4-17(5-7-18)24-21-23-15-16-8-10-27(20(16)25-21)19-3-1-2-9-22-19/h1-10,15H,11-14H2,(H,23,24,25)
InChIKeyIADBDKSADXUIBX-UHFFFAOYSA-N
XLogP2.79
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.50
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-(3-methylsulfanylphenyl)-7-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-2-amine
CID 11313605
4-(2-aminophenoxy)-5-chloro-N-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]pyrimidin-2-amine
CID 59362995
7-(benzenesulfonyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine
CID 171355489
N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propane-2-sulfonamide
CID 153465858
N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]prop-2-enamide
CID 122475454
7-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-3,5-difluorophenyl]-N-[4-(piperazin-1-ylmethyl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine
CID 70985874
2-methyl-N-[3-[2-(4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propane-2-sulfonamide
CID 153465767
benzene;8-ethyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 159793843
8-benzhydryl-2-(4-piperidin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one
CID 18374944
8-(1,1-dioxo-1,4-thiazinan-4-yl)-N-(2-methyl-1,3-dihydroisoindol-5-yl)pyrido[3,4-d]pyrimidin-2-amine
CID 174180877
N-[2-methyl-5-[2-(4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]cyclopropanesulfonamide
CID 153465927
7-(3-methoxyphenyl)sulfonyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine
CID 171352413

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-7-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-2-amine?
The IUPAC name of N-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-7-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-2-amine (CID 23646644) is N-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-7-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-2-amine.
What is the SMILES notation for N-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-7-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-2-amine?
The canonical SMILES for N-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-7-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-2-amine is O=S1(=O)CCN(c2ccc(Nc3ncc4ccn(-c5ccccn5)c4n3)cc2)CC1.
What is the InChIKey of N-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-7-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-2-amine?
The InChIKey is IADBDKSADXUIBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O2S/c28-30(29)13-11-26(12-14-30)18-6-4-17(5-7-18)24-21-23-15-16-8-10-27(20(16)25-21)19-3-1-2-9-22-19/h1-10,15H,11-14H2,(H,23,24,25).
What are the key properties of N-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-7-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-2-amine?
N-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-7-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 420.50 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-7-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 23646644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).