1-[2-(cyclopropylmethoxy)ethyl]-3-[4-methyl-5-(2-pyrido[2,3-b]pyrazin-7-ylethynyl)-1,3-thiazol-2-yl]urea

C20H20N6O2S — CID 59615713

IUPAC1-[2-(cyclopropylmethoxy)ethyl]-3-[4-methyl-5-(2-pyrido[2,3-b]pyrazin-7-ylethynyl)-1,3-thiazol-2-yl]urea
SMILESCc1nc(NC(=O)NCCOCC2CC2)sc1C#Cc1cnc2nccnc2c1
InChIInChI=1S/C20H20N6O2S/c1-13-17(5-4-15-10-16-18(24-11-15)22-7-6-21-16)29-20(25-13)26-19(27)23-8-9-28-12-14-2-3-14/h6-7,10-11,14H,2-3,8-9,12H2,1H3,(H2,23,25,26,27)
InChIKeyRMWZHPCZUMHPGY-UHFFFAOYSA-N
MW408.49 g/mol
LogP2.74
Rot. Bonds6

About 1-[2-(cyclopropylmethoxy)ethyl]-3-[4-methyl-5-(2-pyrido[2,3-b]pyrazin-7-ylethynyl)-1,3-thiazol-2-yl]urea

1-[2-(cyclopropylmethoxy)ethyl]-3-[4-methyl-5-(2-pyrido[2,3-b]pyrazin-7-ylethynyl)-1,3-thiazol-2-yl]urea (PubChem CID 59615713) has the molecular formula C20H20N6O2S and a molecular weight of 408.49 g/mol. Its IUPAC name is 1-[2-(cyclopropylmethoxy)ethyl]-3-[4-methyl-5-(2-pyrido[2,3-b]pyrazin-7-ylethynyl)-1,3-thiazol-2-yl]urea.

Molecular Properties

Compound Name1-[2-(cyclopropylmethoxy)ethyl]-3-[4-methyl-5-(2-pyrido[2,3-b]pyrazin-7-ylethynyl)-1,3-thiazol-2-yl]urea
PubChem CID59615713
Molecular FormulaC20H20N6O2S
Molecular Weight408.49 g/mol
Exact Mass408.14
IUPAC Name1-[2-(cyclopropylmethoxy)ethyl]-3-[4-methyl-5-(2-pyrido[2,3-b]pyrazin-7-ylethynyl)-1,3-thiazol-2-yl]urea
SMILESCc1nc(NC(=O)NCCOCC2CC2)sc1C#Cc1cnc2nccnc2c1
InChIInChI=1S/C20H20N6O2S/c1-13-17(5-4-15-10-16-18(24-11-15)22-7-6-21-16)29-20(25-13)26-19(27)23-8-9-28-12-14-2-3-14/h6-7,10-11,14H,2-3,8-9,12H2,1H3,(H2,23,25,26,27)
InChIKeyRMWZHPCZUMHPGY-UHFFFAOYSA-N
XLogP2.74
TPSA101.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.49
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclopropylmethoxy)ethyl]-3-[4-methyl-5-(2-pyrido[2,3-b]pyrazin-7-ylethynyl)-1,3-thiazol-2-yl]urea?
The IUPAC name of 1-[2-(cyclopropylmethoxy)ethyl]-3-[4-methyl-5-(2-pyrido[2,3-b]pyrazin-7-ylethynyl)-1,3-thiazol-2-yl]urea (CID 59615713) is 1-[2-(cyclopropylmethoxy)ethyl]-3-[4-methyl-5-(2-pyrido[2,3-b]pyrazin-7-ylethynyl)-1,3-thiazol-2-yl]urea.
What is the SMILES notation for 1-[2-(cyclopropylmethoxy)ethyl]-3-[4-methyl-5-(2-pyrido[2,3-b]pyrazin-7-ylethynyl)-1,3-thiazol-2-yl]urea?
The canonical SMILES for 1-[2-(cyclopropylmethoxy)ethyl]-3-[4-methyl-5-(2-pyrido[2,3-b]pyrazin-7-ylethynyl)-1,3-thiazol-2-yl]urea is Cc1nc(NC(=O)NCCOCC2CC2)sc1C#Cc1cnc2nccnc2c1.
What is the InChIKey of 1-[2-(cyclopropylmethoxy)ethyl]-3-[4-methyl-5-(2-pyrido[2,3-b]pyrazin-7-ylethynyl)-1,3-thiazol-2-yl]urea?
The InChIKey is RMWZHPCZUMHPGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O2S/c1-13-17(5-4-15-10-16-18(24-11-15)22-7-6-21-16)29-20(25-13)26-19(27)23-8-9-28-12-14-2-3-14/h6-7,10-11,14H,2-3,8-9,12H2,1H3,(H2,23,25,26,27).
What are the key properties of 1-[2-(cyclopropylmethoxy)ethyl]-3-[4-methyl-5-(2-pyrido[2,3-b]pyrazin-7-ylethynyl)-1,3-thiazol-2-yl]urea?
1-[2-(cyclopropylmethoxy)ethyl]-3-[4-methyl-5-(2-pyrido[2,3-b]pyrazin-7-ylethynyl)-1,3-thiazol-2-yl]urea has a molecular weight of 408.49 g/mol, XLogP of 2.74, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclopropylmethoxy)ethyl]-3-[4-methyl-5-(2-pyrido[2,3-b]pyrazin-7-ylethynyl)-1,3-thiazol-2-yl]urea is sourced from PubChem (CID 59615713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).