7-amino-2-[4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]anilino]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide

C22H27N7O4S — CID 53302471

IUPAC7-amino-2-[4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]anilino]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide
SMILESCCn1c(N)c(C(N)=O)c(=O)c2cnc(Nc3ccc(CCN4CCS(=O)(=O)CC4)cc3)nc21
InChIInChI=1S/C22H27N7O4S/c1-2-29-19(23)17(20(24)31)18(30)16-13-25-22(27-21(16)29)26-15-5-3-14(4-6-15)7-8-28-9-11-34(32,33)12-10-28/h3-6,13H,2,7-12,23H2,1H3,(H2,24,31)(H,25,26,27)
InChIKeyXEHBWBSMJIBXKC-UHFFFAOYSA-N
MW485.57 g/mol
LogP0.51
Rot. Bonds7

About 7-amino-2-[4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]anilino]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide

7-amino-2-[4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]anilino]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide (PubChem CID 53302471) has the molecular formula C22H27N7O4S and a molecular weight of 485.57 g/mol. Its IUPAC name is 7-amino-2-[4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]anilino]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name7-amino-2-[4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]anilino]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide
PubChem CID53302471
Molecular FormulaC22H27N7O4S
Molecular Weight485.57 g/mol
Exact Mass485.18
IUPAC Name7-amino-2-[4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]anilino]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide
SMILESCCn1c(N)c(C(N)=O)c(=O)c2cnc(Nc3ccc(CCN4CCS(=O)(=O)CC4)cc3)nc21
InChIInChI=1S/C22H27N7O4S/c1-2-29-19(23)17(20(24)31)18(30)16-13-25-22(27-21(16)29)26-15-5-3-14(4-6-15)7-8-28-9-11-34(32,33)12-10-28/h3-6,13H,2,7-12,23H2,1H3,(H2,24,31)(H,25,26,27)
InChIKeyXEHBWBSMJIBXKC-UHFFFAOYSA-N
XLogP0.51
TPSA166.30 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.57
LogP ≤ 50.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 7-amino-2-[4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]anilino]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide with MolForge

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Related Compounds

7-amino-8-ethyl-2-[4-(1-ethylpiperidin-4-yl)anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide
CID 53302920
7-amino-8-ethyl-5-oxo-2-(4-piperidin-1-ylsulfonylanilino)pyrido[2,3-d]pyrimidine-6-carboxamide
CID 53303431
7-amino-2-(4-cyclohexylanilino)-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide
CID 159115013
7-amino-8-ethyl-5-oxo-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidine-6-carboxamide
CID 53302581
7-amino-2-[3-chloro-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide
CID 53302578
7-amino-8-(2-aminoethyl)-2-(4-morpholin-4-ylanilino)-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide
CID 67325664
7-amino-8-ethyl-2-[4-(4-ethylpiperazin-1-yl)-2-fluoroanilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide
CID 53303162
7-amino-2-[4-(4-cyclopropylpiperazin-1-yl)-2-ethylanilino]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide
CID 53303166
7-amino-8-ethyl-5-oxo-2-(1,2,3,4-tetrahydroisoquinolin-8-ylamino)pyrido[2,3-d]pyrimidine-6-carboxamide
CID 53302805
7-amino-8-ethyl-2-(2-methoxy-4-piperidin-4-ylanilino)-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide;hydrochloride
CID 70926185
tert-butyl 4-[4-[(7-amino-6-carbamoyl-8-ethyl-5-oxopyrido[2,3-d]pyrimidin-2-yl)amino]-3-fluoro-5-methoxyphenyl]piperazine-1-carboxylate
CID 86673136
8-(4-ethylphenyl)-2-[4-(1-ethylpiperidin-4-yl)anilino]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide
CID 71096353

Frequently Asked Questions

What is the IUPAC name of 7-amino-2-[4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]anilino]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 7-amino-2-[4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]anilino]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide (CID 53302471) is 7-amino-2-[4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]anilino]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 7-amino-2-[4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]anilino]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 7-amino-2-[4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]anilino]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide is CCn1c(N)c(C(N)=O)c(=O)c2cnc(Nc3ccc(CCN4CCS(=O)(=O)CC4)cc3)nc21.
What is the InChIKey of 7-amino-2-[4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]anilino]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is XEHBWBSMJIBXKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7O4S/c1-2-29-19(23)17(20(24)31)18(30)16-13-25-22(27-21(16)29)26-15-5-3-14(4-6-15)7-8-28-9-11-34(32,33)12-10-28/h3-6,13H,2,7-12,23H2,1H3,(H2,24,31)(H,25,26,27).
What are the key properties of 7-amino-2-[4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]anilino]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide?
7-amino-2-[4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]anilino]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 485.57 g/mol, XLogP of 0.51, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-2-[4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]anilino]-8-ethyl-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 53302471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).