4-[2-[5-[(4-pyrimidin-2-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]morpholine

C27H27N5OS — CID 138571540

IUPAC4-[2-[5-[(4-pyrimidin-2-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]morpholine
SMILESc1cnc(-c2ccc(Cc3cnc(N4CCc5ccc(N6CCOCC6)cc5C4)s3)cc2)nc1
InChIInChI=1S/C27H27N5OS/c1-9-28-26(29-10-1)22-4-2-20(3-5-22)16-25-18-30-27(34-25)32-11-8-21-6-7-24(17-23(21)19-32)31-12-14-33-15-13-31/h1-7,9-10,17-18H,8,11-16,19H2
InChIKeyVGRFFNUKXNULOG-UHFFFAOYSA-N
MW469.61 g/mol
LogP4.59
Rot. Bonds5

About 4-[2-[5-[(4-pyrimidin-2-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]morpholine

4-[2-[5-[(4-pyrimidin-2-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]morpholine (PubChem CID 138571540) has the molecular formula C27H27N5OS and a molecular weight of 469.61 g/mol. Its IUPAC name is 4-[2-[5-[(4-pyrimidin-2-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]morpholine.

Molecular Properties

Compound Name4-[2-[5-[(4-pyrimidin-2-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]morpholine
PubChem CID138571540
Molecular FormulaC27H27N5OS
Molecular Weight469.61 g/mol
Exact Mass469.19
IUPAC Name4-[2-[5-[(4-pyrimidin-2-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]morpholine
SMILESc1cnc(-c2ccc(Cc3cnc(N4CCc5ccc(N6CCOCC6)cc5C4)s3)cc2)nc1
InChIInChI=1S/C27H27N5OS/c1-9-28-26(29-10-1)22-4-2-20(3-5-22)16-25-18-30-27(34-25)32-11-8-21-6-7-24(17-23(21)19-32)31-12-14-33-15-13-31/h1-7,9-10,17-18H,8,11-16,19H2
InChIKeyVGRFFNUKXNULOG-UHFFFAOYSA-N
XLogP4.59
TPSA54.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.61
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-(4-morpholin-4-yl-2-pyridinyl)-5-(5-pyrimidin-5-yl-3-pyridinyl)-1,3-thiazol-2-amine
CID 15979397
5-[5-(2-methoxypyrimidin-5-yl)-3-pyridinyl]-N-(4-morpholin-4-yl-2-pyridinyl)-1,3-thiazol-2-amine
CID 15979398
N-(4-morpholin-4-yl-2-pyridinyl)-5-(5-pyridin-3-yl-3-pyridinyl)-1,3-thiazol-2-amine
CID 57867443
N-[6-(3-morpholin-4-ylphenyl)quinazolin-4-yl]-1,3-thiazol-5-amine
CID 145960183
4-[2-Chloro-4-[3-(1,3-thiazol-2-ylmethyl)piperidin-1-yl]quinazolin-7-yl]morpholine
CID 53467981
4-[4-[3-(1,3-Thiazol-2-ylmethyl)piperidin-1-yl]quinazolin-7-yl]morpholine
CID 53467983
4-[4-[3-[(5-Methyl-1,3-thiazol-2-yl)methyl]piperidin-1-yl]quinazolin-7-yl]morpholine
CID 53468207
5-methyl-N-[6-(3-morpholin-4-ylphenyl)quinazolin-4-yl]-1,3-thiazol-2-amine
CID 145959982
N-[6-(3-morpholin-4-ylphenyl)quinazolin-4-yl]-1,3-thiazol-2-amine
CID 145961414
4-[4-[2-(4-Tert-butylphenyl)-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]morpholine
CID 135370302
N-[7-(6-morpholin-4-yl-3-pyridinyl)quinazolin-4-yl]-1,3-benzothiazol-5-amine
CID 176311165
N'-[4-[2-(4-tert-butylphenyl)-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]morpholine-4-carboximidamide
CID 135370555

Frequently Asked Questions

What is the IUPAC name of 4-[2-[5-[(4-pyrimidin-2-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]morpholine?
The IUPAC name of 4-[2-[5-[(4-pyrimidin-2-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]morpholine (CID 138571540) is 4-[2-[5-[(4-pyrimidin-2-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]morpholine.
What is the SMILES notation for 4-[2-[5-[(4-pyrimidin-2-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]morpholine?
The canonical SMILES for 4-[2-[5-[(4-pyrimidin-2-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]morpholine is c1cnc(-c2ccc(Cc3cnc(N4CCc5ccc(N6CCOCC6)cc5C4)s3)cc2)nc1.
What is the InChIKey of 4-[2-[5-[(4-pyrimidin-2-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]morpholine?
The InChIKey is VGRFFNUKXNULOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5OS/c1-9-28-26(29-10-1)22-4-2-20(3-5-22)16-25-18-30-27(34-25)32-11-8-21-6-7-24(17-23(21)19-32)31-12-14-33-15-13-31/h1-7,9-10,17-18H,8,11-16,19H2.
What are the key properties of 4-[2-[5-[(4-pyrimidin-2-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]morpholine?
4-[2-[5-[(4-pyrimidin-2-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]morpholine has a molecular weight of 469.61 g/mol, XLogP of 4.59, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[5-[(4-pyrimidin-2-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]morpholine is sourced from PubChem (CID 138571540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).