4-N-(1-benzylindazol-5-yl)-6-N-[4-(1,1-dioxo-1,4-thiazinan-4-yl)butyl]pyrido[3,4-d]pyrimidine-4,6-diamine

C29H32N8O2S — CID 67610088

IUPAC4-N-(1-benzylindazol-5-yl)-6-N-[4-(1,1-dioxo-1,4-thiazinan-4-yl)butyl]pyrido[3,4-d]pyrimidine-4,6-diamine
SMILESO=S1(=O)CCN(CCCCNc2cc3c(Nc4ccc5c(cnn5Cc5ccccc5)c4)ncnc3cn2)CC1
InChIInChI=1S/C29H32N8O2S/c38-40(39)14-12-36(13-15-40)11-5-4-10-30-28-17-25-26(19-31-28)32-21-33-29(25)35-24-8-9-27-23(16-24)18-34-37(27)20-22-6-2-1-3-7-22/h1-3,6-9,16-19,21H,4-5,10-15,20H2,(H,30,31)(H,32,33,35)
InChIKeyKKRPGPKCAKVGJX-UHFFFAOYSA-N
MW556.70 g/mol
LogP4.09
Rot. Bonds10

About 4-N-(1-benzylindazol-5-yl)-6-N-[4-(1,1-dioxo-1,4-thiazinan-4-yl)butyl]pyrido[3,4-d]pyrimidine-4,6-diamine

4-N-(1-benzylindazol-5-yl)-6-N-[4-(1,1-dioxo-1,4-thiazinan-4-yl)butyl]pyrido[3,4-d]pyrimidine-4,6-diamine (PubChem CID 67610088) has the molecular formula C29H32N8O2S and a molecular weight of 556.70 g/mol. Its IUPAC name is 4-N-(1-benzylindazol-5-yl)-6-N-[4-(1,1-dioxo-1,4-thiazinan-4-yl)butyl]pyrido[3,4-d]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(1-benzylindazol-5-yl)-6-N-[4-(1,1-dioxo-1,4-thiazinan-4-yl)butyl]pyrido[3,4-d]pyrimidine-4,6-diamine
PubChem CID67610088
Molecular FormulaC29H32N8O2S
Molecular Weight556.70 g/mol
Exact Mass556.24
IUPAC Name4-N-(1-benzylindazol-5-yl)-6-N-[4-(1,1-dioxo-1,4-thiazinan-4-yl)butyl]pyrido[3,4-d]pyrimidine-4,6-diamine
SMILESO=S1(=O)CCN(CCCCNc2cc3c(Nc4ccc5c(cnn5Cc5ccccc5)c4)ncnc3cn2)CC1
InChIInChI=1S/C29H32N8O2S/c38-40(39)14-12-36(13-15-40)11-5-4-10-30-28-17-25-26(19-31-28)32-21-33-29(25)35-24-8-9-27-23(16-24)18-34-37(27)20-22-6-2-1-3-7-22/h1-3,6-9,16-19,21H,4-5,10-15,20H2,(H,30,31)(H,32,33,35)
InChIKeyKKRPGPKCAKVGJX-UHFFFAOYSA-N
XLogP4.09
TPSA117.93 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.70
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-N-(1-benzylindazol-5-yl)-6-N-[4-(1,1-dioxo-1,4-thiazinan-4-yl)butyl]pyrido[3,4-d]pyrimidine-4,6-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-N-(1-benzylindazol-5-yl)-6-N-[4-(1,1-dioxo-1,4-thiazinan-4-yl)butyl]pyrido[3,4-d]pyrimidine-4,6-diamine?
The IUPAC name of 4-N-(1-benzylindazol-5-yl)-6-N-[4-(1,1-dioxo-1,4-thiazinan-4-yl)butyl]pyrido[3,4-d]pyrimidine-4,6-diamine (CID 67610088) is 4-N-(1-benzylindazol-5-yl)-6-N-[4-(1,1-dioxo-1,4-thiazinan-4-yl)butyl]pyrido[3,4-d]pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(1-benzylindazol-5-yl)-6-N-[4-(1,1-dioxo-1,4-thiazinan-4-yl)butyl]pyrido[3,4-d]pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(1-benzylindazol-5-yl)-6-N-[4-(1,1-dioxo-1,4-thiazinan-4-yl)butyl]pyrido[3,4-d]pyrimidine-4,6-diamine is O=S1(=O)CCN(CCCCNc2cc3c(Nc4ccc5c(cnn5Cc5ccccc5)c4)ncnc3cn2)CC1.
What is the InChIKey of 4-N-(1-benzylindazol-5-yl)-6-N-[4-(1,1-dioxo-1,4-thiazinan-4-yl)butyl]pyrido[3,4-d]pyrimidine-4,6-diamine?
The InChIKey is KKRPGPKCAKVGJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N8O2S/c38-40(39)14-12-36(13-15-40)11-5-4-10-30-28-17-25-26(19-31-28)32-21-33-29(25)35-24-8-9-27-23(16-24)18-34-37(27)20-22-6-2-1-3-7-22/h1-3,6-9,16-19,21H,4-5,10-15,20H2,(H,30,31)(H,32,33,35).
What are the key properties of 4-N-(1-benzylindazol-5-yl)-6-N-[4-(1,1-dioxo-1,4-thiazinan-4-yl)butyl]pyrido[3,4-d]pyrimidine-4,6-diamine?
4-N-(1-benzylindazol-5-yl)-6-N-[4-(1,1-dioxo-1,4-thiazinan-4-yl)butyl]pyrido[3,4-d]pyrimidine-4,6-diamine has a molecular weight of 556.70 g/mol, XLogP of 4.09, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1-benzylindazol-5-yl)-6-N-[4-(1,1-dioxo-1,4-thiazinan-4-yl)butyl]pyrido[3,4-d]pyrimidine-4,6-diamine is sourced from PubChem (CID 67610088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).