tert-butyl 7-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C22H28ClN5O3 — CID 59333839

IUPACtert-butyl 7-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2ccc(Nc3nc(Cl)cc(N4CCOCC4)n3)cc2C1
InChIInChI=1S/C22H28ClN5O3/c1-22(2,3)31-21(29)28-7-6-15-4-5-17(12-16(15)14-28)24-20-25-18(23)13-19(26-20)27-8-10-30-11-9-27/h4-5,12-13H,6-11,14H2,1-3H3,(H,24,25,26)
InChIKeyYSLRJPNVZZPOIU-UHFFFAOYSA-N
MW445.95 g/mol
LogP4.00
Rot. Bonds3

About tert-butyl 7-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 7-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 59333839) has the molecular formula C22H28ClN5O3 and a molecular weight of 445.95 g/mol. Its IUPAC name is tert-butyl 7-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID59333839
Molecular FormulaC22H28ClN5O3
Molecular Weight445.95 g/mol
Exact Mass445.19
IUPAC Nametert-butyl 7-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2ccc(Nc3nc(Cl)cc(N4CCOCC4)n3)cc2C1
InChIInChI=1S/C22H28ClN5O3/c1-22(2,3)31-21(29)28-7-6-15-4-5-17(12-16(15)14-28)24-20-25-18(23)13-19(26-20)27-8-10-30-11-9-27/h4-5,12-13H,6-11,14H2,1-3H3,(H,24,25,26)
InChIKeyYSLRJPNVZZPOIU-UHFFFAOYSA-N
XLogP4.00
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.95
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 7-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 59333839) is tert-butyl 7-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 7-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 7-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)(C)OC(=O)N1CCc2ccc(Nc3nc(Cl)cc(N4CCOCC4)n3)cc2C1.
What is the InChIKey of tert-butyl 7-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is YSLRJPNVZZPOIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN5O3/c1-22(2,3)31-21(29)28-7-6-15-4-5-17(12-16(15)14-28)24-20-25-18(23)13-19(26-20)27-8-10-30-11-9-27/h4-5,12-13H,6-11,14H2,1-3H3,(H,24,25,26).
What are the key properties of tert-butyl 7-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 7-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 445.95 g/mol, XLogP of 4.00, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[(4-chloro-6-morpholin-4-ylpyrimidin-2-yl)amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 59333839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).