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

C22H27N5O2S — CID 23646628

IUPAC7-cyclohexyl-N-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine
SMILESO=S1(=O)CCN(c2ccc(Nc3ncc4ccn(C5CCCCC5)c4n3)cc2)CC1
InChIInChI=1S/C22H27N5O2S/c28-30(29)14-12-26(13-15-30)19-8-6-18(7-9-19)24-22-23-16-17-10-11-27(21(17)25-22)20-4-2-1-3-5-20/h6-11,16,20H,1-5,12-15H2,(H,23,24,25)
InChIKeyFNDDITSMOQUAJX-UHFFFAOYSA-N
MW425.56 g/mol
LogP3.91
Rot. Bonds4

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

7-cyclohexyl-N-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 23646628) has the molecular formula C22H27N5O2S and a molecular weight of 425.56 g/mol. Its IUPAC name is 7-cyclohexyl-N-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

Compound Name7-cyclohexyl-N-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine
PubChem CID23646628
Molecular FormulaC22H27N5O2S
Molecular Weight425.56 g/mol
Exact Mass425.19
IUPAC Name7-cyclohexyl-N-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine
SMILESO=S1(=O)CCN(c2ccc(Nc3ncc4ccn(C5CCCCC5)c4n3)cc2)CC1
InChIInChI=1S/C22H27N5O2S/c28-30(29)14-12-26(13-15-30)19-8-6-18(7-9-19)24-22-23-16-17-10-11-27(21(17)25-22)20-4-2-1-3-5-20/h6-11,16,20H,1-5,12-15H2,(H,23,24,25)
InChIKeyFNDDITSMOQUAJX-UHFFFAOYSA-N
XLogP3.91
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.56
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 7-cyclohexyl-N-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-cyclohexyl-N-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine?
The IUPAC name of 7-cyclohexyl-N-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine (CID 23646628) is 7-cyclohexyl-N-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine.
What is the SMILES notation for 7-cyclohexyl-N-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine?
The canonical SMILES for 7-cyclohexyl-N-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine is O=S1(=O)CCN(c2ccc(Nc3ncc4ccn(C5CCCCC5)c4n3)cc2)CC1.
What is the InChIKey of 7-cyclohexyl-N-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine?
The InChIKey is FNDDITSMOQUAJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2S/c28-30(29)14-12-26(13-15-30)19-8-6-18(7-9-19)24-22-23-16-17-10-11-27(21(17)25-22)20-4-2-1-3-5-20/h6-11,16,20H,1-5,12-15H2,(H,23,24,25).
What are the key properties of 7-cyclohexyl-N-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine?
7-cyclohexyl-N-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 425.56 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyclohexyl-N-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 23646628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).