4-N-[3-(diethylamino)propyl]-2-N-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine

C25H30N8O2S — CID 24751447

IUPAC4-N-[3-(diethylamino)propyl]-2-N-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine
SMILESCCN(CC)CCCN(c1ccnc(Nc2ccc3c(c2)S(=O)(=O)NC3)n1)c1cccc2[nH]ncc12
InChIInChI=1S/C25H30N8O2S/c1-3-32(4-2)13-6-14-33(22-8-5-7-21-20(22)17-27-31-21)24-11-12-26-25(30-24)29-19-10-9-18-16-28-36(34,35)23(18)15-19/h5,7-12,15,17,28H,3-4,6,13-14,16H2,1-2H3,(H,27,31)(H,26,29,30)
InChIKeyNMTYFKLPIIOVFD-UHFFFAOYSA-N
MW506.64 g/mol
LogP3.76
Rot. Bonds10

About 4-N-[3-(diethylamino)propyl]-2-N-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine

4-N-[3-(diethylamino)propyl]-2-N-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine (PubChem CID 24751447) has the molecular formula C25H30N8O2S and a molecular weight of 506.64 g/mol. Its IUPAC name is 4-N-[3-(diethylamino)propyl]-2-N-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[3-(diethylamino)propyl]-2-N-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine
PubChem CID24751447
Molecular FormulaC25H30N8O2S
Molecular Weight506.64 g/mol
Exact Mass506.22
IUPAC Name4-N-[3-(diethylamino)propyl]-2-N-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine
SMILESCCN(CC)CCCN(c1ccnc(Nc2ccc3c(c2)S(=O)(=O)NC3)n1)c1cccc2[nH]ncc12
InChIInChI=1S/C25H30N8O2S/c1-3-32(4-2)13-6-14-33(22-8-5-7-21-20(22)17-27-31-21)24-11-12-26-25(30-24)29-19-10-9-18-16-28-36(34,35)23(18)15-19/h5,7-12,15,17,28H,3-4,6,13-14,16H2,1-2H3,(H,27,31)(H,26,29,30)
InChIKeyNMTYFKLPIIOVFD-UHFFFAOYSA-N
XLogP3.76
TPSA119.14 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.64
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-N-[3-(diethylamino)propyl]-2-N-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-N-[3-(diethylamino)propyl]-2-N-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-[3-(diethylamino)propyl]-2-N-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine (CID 24751447) is 4-N-[3-(diethylamino)propyl]-2-N-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[3-(diethylamino)propyl]-2-N-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[3-(diethylamino)propyl]-2-N-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine is CCN(CC)CCCN(c1ccnc(Nc2ccc3c(c2)S(=O)(=O)NC3)n1)c1cccc2[nH]ncc12.
What is the InChIKey of 4-N-[3-(diethylamino)propyl]-2-N-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine?
The InChIKey is NMTYFKLPIIOVFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N8O2S/c1-3-32(4-2)13-6-14-33(22-8-5-7-21-20(22)17-27-31-21)24-11-12-26-25(30-24)29-19-10-9-18-16-28-36(34,35)23(18)15-19/h5,7-12,15,17,28H,3-4,6,13-14,16H2,1-2H3,(H,27,31)(H,26,29,30).
What are the key properties of 4-N-[3-(diethylamino)propyl]-2-N-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine?
4-N-[3-(diethylamino)propyl]-2-N-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine has a molecular weight of 506.64 g/mol, XLogP of 3.76, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[3-(diethylamino)propyl]-2-N-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 24751447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).