4-(2-carboxyethyl)benzenesulfinate;4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-[(3R)-piperidin-3-yl]pyrimidin-2-amine

C30H31N6O5S2- — CID 159772696

IUPAC4-(2-carboxyethyl)benzenesulfinate;4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-[(3R)-piperidin-3-yl]pyrimidin-2-amine
SMILESCOc1cccc(-c2nc3sccn3c2-c2ccnc(N[C@@H]3CCCNC3)n2)c1.O=C(O)CCc1ccc(S(=O)[O-])cc1
InChIInChI=1S/C21H22N6OS.C9H10O4S/c1-28-16-6-2-4-14(12-16)18-19(27-10-11-29-21(27)26-18)17-7-9-23-20(25-17)24-15-5-3-8-22-13-15;10-9(11)6-3-7-1-4-8(5-2-7)14(12)13/h2,4,6-7,9-12,15,22H,3,5,8,13H2,1H3,(H,23,24,25);1-2,4-5H,3,6H2,(H,10,11)(H,12,13)/p-1/t15-;/m1./s1
InChIKeyURVFSYZHDQHUPV-XFULWGLBSA-M
MW619.75 g/mol
LogP4.63
Rot. Bonds9

About 4-(2-carboxyethyl)benzenesulfinate;4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-[(3R)-piperidin-3-yl]pyrimidin-2-amine

4-(2-carboxyethyl)benzenesulfinate;4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-[(3R)-piperidin-3-yl]pyrimidin-2-amine (PubChem CID 159772696) has the molecular formula C30H31N6O5S2- and a molecular weight of 619.75 g/mol. Its IUPAC name is 4-(2-carboxyethyl)benzenesulfinate;4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-[(3R)-piperidin-3-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(2-carboxyethyl)benzenesulfinate;4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-[(3R)-piperidin-3-yl]pyrimidin-2-amine
PubChem CID159772696
Molecular FormulaC30H31N6O5S2-
Molecular Weight619.75 g/mol
Exact Mass619.18
IUPAC Name4-(2-carboxyethyl)benzenesulfinate;4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-[(3R)-piperidin-3-yl]pyrimidin-2-amine
SMILESCOc1cccc(-c2nc3sccn3c2-c2ccnc(N[C@@H]3CCCNC3)n2)c1.O=C(O)CCc1ccc(S(=O)[O-])cc1
InChIInChI=1S/C21H22N6OS.C9H10O4S/c1-28-16-6-2-4-14(12-16)18-19(27-10-11-29-21(27)26-18)17-7-9-23-20(25-17)24-15-5-3-8-22-13-15;10-9(11)6-3-7-1-4-8(5-2-7)14(12)13/h2,4,6-7,9-12,15,22H,3,5,8,13H2,1H3,(H,23,24,25);1-2,4-5H,3,6H2,(H,10,11)(H,12,13)/p-1/t15-;/m1./s1
InChIKeyURVFSYZHDQHUPV-XFULWGLBSA-M
XLogP4.63
TPSA153.80 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.75
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-carboxyethyl)benzenesulfinate;4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-[(3R)-piperidin-3-yl]pyrimidin-2-amine?
The IUPAC name of 4-(2-carboxyethyl)benzenesulfinate;4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-[(3R)-piperidin-3-yl]pyrimidin-2-amine (CID 159772696) is 4-(2-carboxyethyl)benzenesulfinate;4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-[(3R)-piperidin-3-yl]pyrimidin-2-amine.
What is the SMILES notation for 4-(2-carboxyethyl)benzenesulfinate;4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-[(3R)-piperidin-3-yl]pyrimidin-2-amine?
The canonical SMILES for 4-(2-carboxyethyl)benzenesulfinate;4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-[(3R)-piperidin-3-yl]pyrimidin-2-amine is COc1cccc(-c2nc3sccn3c2-c2ccnc(N[C@@H]3CCCNC3)n2)c1.O=C(O)CCc1ccc(S(=O)[O-])cc1.
What is the InChIKey of 4-(2-carboxyethyl)benzenesulfinate;4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-[(3R)-piperidin-3-yl]pyrimidin-2-amine?
The InChIKey is URVFSYZHDQHUPV-XFULWGLBSA-M. The full InChI is InChI=1S/C21H22N6OS.C9H10O4S/c1-28-16-6-2-4-14(12-16)18-19(27-10-11-29-21(27)26-18)17-7-9-23-20(25-17)24-15-5-3-8-22-13-15;10-9(11)6-3-7-1-4-8(5-2-7)14(12)13/h2,4,6-7,9-12,15,22H,3,5,8,13H2,1H3,(H,23,24,25);1-2,4-5H,3,6H2,(H,10,11)(H,12,13)/p-1/t15-;/m1./s1.
What are the key properties of 4-(2-carboxyethyl)benzenesulfinate;4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-[(3R)-piperidin-3-yl]pyrimidin-2-amine?
4-(2-carboxyethyl)benzenesulfinate;4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-[(3R)-piperidin-3-yl]pyrimidin-2-amine has a molecular weight of 619.75 g/mol, XLogP of 4.63, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-carboxyethyl)benzenesulfinate;4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-N-[(3R)-piperidin-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 159772696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).