2-[[5-chloro-2-(5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepin-2-ylamino)pyrimidin-4-yl]amino]-N-methylbenzamide

C19H20ClN7OS — CID 118713249

IUPAC2-[[5-chloro-2-(5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepin-2-ylamino)pyrimidin-4-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccccc1Nc1nc(Nc2nc3c(s2)CCNCC3)ncc1Cl
InChIInChI=1S/C19H20ClN7OS/c1-21-17(28)11-4-2-3-5-13(11)24-16-12(20)10-23-18(26-16)27-19-25-14-6-8-22-9-7-15(14)29-19/h2-5,10,22H,6-9H2,1H3,(H,21,28)(H2,23,24,25,26,27)
InChIKeyYKKMSYLSEXFJCA-UHFFFAOYSA-N
MW429.94 g/mol
LogP3.12
Rot. Bonds5

About 2-[[5-chloro-2-(5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepin-2-ylamino)pyrimidin-4-yl]amino]-N-methylbenzamide

2-[[5-chloro-2-(5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepin-2-ylamino)pyrimidin-4-yl]amino]-N-methylbenzamide (PubChem CID 118713249) has the molecular formula C19H20ClN7OS and a molecular weight of 429.94 g/mol. Its IUPAC name is 2-[[5-chloro-2-(5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepin-2-ylamino)pyrimidin-4-yl]amino]-N-methylbenzamide.

Molecular Properties

Compound Name2-[[5-chloro-2-(5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepin-2-ylamino)pyrimidin-4-yl]amino]-N-methylbenzamide
PubChem CID118713249
Molecular FormulaC19H20ClN7OS
Molecular Weight429.94 g/mol
Exact Mass429.11
IUPAC Name2-[[5-chloro-2-(5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepin-2-ylamino)pyrimidin-4-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccccc1Nc1nc(Nc2nc3c(s2)CCNCC3)ncc1Cl
InChIInChI=1S/C19H20ClN7OS/c1-21-17(28)11-4-2-3-5-13(11)24-16-12(20)10-23-18(26-16)27-19-25-14-6-8-22-9-7-15(14)29-19/h2-5,10,22H,6-9H2,1H3,(H,21,28)(H2,23,24,25,26,27)
InChIKeyYKKMSYLSEXFJCA-UHFFFAOYSA-N
XLogP3.12
TPSA103.86 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.94
LogP ≤ 53.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-[[5-chloro-2-(5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepin-2-ylamino)pyrimidin-4-yl]amino]-N-methylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-(5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepin-2-ylamino)pyrimidin-4-yl]amino]-N-methylbenzamide?
The IUPAC name of 2-[[5-chloro-2-(5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepin-2-ylamino)pyrimidin-4-yl]amino]-N-methylbenzamide (CID 118713249) is 2-[[5-chloro-2-(5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepin-2-ylamino)pyrimidin-4-yl]amino]-N-methylbenzamide.
What is the SMILES notation for 2-[[5-chloro-2-(5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepin-2-ylamino)pyrimidin-4-yl]amino]-N-methylbenzamide?
The canonical SMILES for 2-[[5-chloro-2-(5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepin-2-ylamino)pyrimidin-4-yl]amino]-N-methylbenzamide is CNC(=O)c1ccccc1Nc1nc(Nc2nc3c(s2)CCNCC3)ncc1Cl.
What is the InChIKey of 2-[[5-chloro-2-(5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepin-2-ylamino)pyrimidin-4-yl]amino]-N-methylbenzamide?
The InChIKey is YKKMSYLSEXFJCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN7OS/c1-21-17(28)11-4-2-3-5-13(11)24-16-12(20)10-23-18(26-16)27-19-25-14-6-8-22-9-7-15(14)29-19/h2-5,10,22H,6-9H2,1H3,(H,21,28)(H2,23,24,25,26,27).
What are the key properties of 2-[[5-chloro-2-(5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepin-2-ylamino)pyrimidin-4-yl]amino]-N-methylbenzamide?
2-[[5-chloro-2-(5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepin-2-ylamino)pyrimidin-4-yl]amino]-N-methylbenzamide has a molecular weight of 429.94 g/mol, XLogP of 3.12, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-2-(5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepin-2-ylamino)pyrimidin-4-yl]amino]-N-methylbenzamide is sourced from PubChem (CID 118713249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).