1-[4-[2-[[6-[3-(dimethylamino)pyrrolidin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(5-ethyl-1,2-oxazol-3-yl)urea

C26H30FN9O2S — CID 130313536

IUPAC1-[4-[2-[[6-[3-(dimethylamino)pyrrolidin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(5-ethyl-1,2-oxazol-3-yl)urea
SMILESCCc1cc(NC(=O)Nc2ccc(-c3cnc(Nc4cc(N5CCC(N(C)C)C5)nc(C)n4)s3)cc2F)no1
InChIInChI=1S/C26H30FN9O2S/c1-5-18-11-23(34-38-18)32-25(37)31-20-7-6-16(10-19(20)27)21-13-28-26(39-21)33-22-12-24(30-15(2)29-22)36-9-8-17(14-36)35(3)4/h6-7,10-13,17H,5,8-9,14H2,1-4H3,(H,28,29,30,33)(H2,31,32,34,37)
InChIKeyKVSMDXQZIOJNHA-UHFFFAOYSA-N
MW551.65 g/mol
LogP5.13
Rot. Bonds8

About 1-[4-[2-[[6-[3-(dimethylamino)pyrrolidin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(5-ethyl-1,2-oxazol-3-yl)urea

1-[4-[2-[[6-[3-(dimethylamino)pyrrolidin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(5-ethyl-1,2-oxazol-3-yl)urea (PubChem CID 130313536) has the molecular formula C26H30FN9O2S and a molecular weight of 551.65 g/mol. Its IUPAC name is 1-[4-[2-[[6-[3-(dimethylamino)pyrrolidin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(5-ethyl-1,2-oxazol-3-yl)urea.

Molecular Properties

Compound Name1-[4-[2-[[6-[3-(dimethylamino)pyrrolidin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(5-ethyl-1,2-oxazol-3-yl)urea
PubChem CID130313536
Molecular FormulaC26H30FN9O2S
Molecular Weight551.65 g/mol
Exact Mass551.22
IUPAC Name1-[4-[2-[[6-[3-(dimethylamino)pyrrolidin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(5-ethyl-1,2-oxazol-3-yl)urea
SMILESCCc1cc(NC(=O)Nc2ccc(-c3cnc(Nc4cc(N5CCC(N(C)C)C5)nc(C)n4)s3)cc2F)no1
InChIInChI=1S/C26H30FN9O2S/c1-5-18-11-23(34-38-18)32-25(37)31-20-7-6-16(10-19(20)27)21-13-28-26(39-21)33-22-12-24(30-15(2)29-22)36-9-8-17(14-36)35(3)4/h6-7,10-13,17H,5,8-9,14H2,1-4H3,(H,28,29,30,33)(H2,31,32,34,37)
InChIKeyKVSMDXQZIOJNHA-UHFFFAOYSA-N
XLogP5.13
TPSA124.34 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.65
LogP ≤ 55.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 1-[4-[2-[[6-[3-(dimethylamino)pyrrolidin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(5-ethyl-1,2-oxazol-3-yl)urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[[6-[3-(dimethylamino)pyrrolidin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(5-ethyl-1,2-oxazol-3-yl)urea?
The IUPAC name of 1-[4-[2-[[6-[3-(dimethylamino)pyrrolidin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(5-ethyl-1,2-oxazol-3-yl)urea (CID 130313536) is 1-[4-[2-[[6-[3-(dimethylamino)pyrrolidin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(5-ethyl-1,2-oxazol-3-yl)urea.
What is the SMILES notation for 1-[4-[2-[[6-[3-(dimethylamino)pyrrolidin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(5-ethyl-1,2-oxazol-3-yl)urea?
The canonical SMILES for 1-[4-[2-[[6-[3-(dimethylamino)pyrrolidin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(5-ethyl-1,2-oxazol-3-yl)urea is CCc1cc(NC(=O)Nc2ccc(-c3cnc(Nc4cc(N5CCC(N(C)C)C5)nc(C)n4)s3)cc2F)no1.
What is the InChIKey of 1-[4-[2-[[6-[3-(dimethylamino)pyrrolidin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(5-ethyl-1,2-oxazol-3-yl)urea?
The InChIKey is KVSMDXQZIOJNHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN9O2S/c1-5-18-11-23(34-38-18)32-25(37)31-20-7-6-16(10-19(20)27)21-13-28-26(39-21)33-22-12-24(30-15(2)29-22)36-9-8-17(14-36)35(3)4/h6-7,10-13,17H,5,8-9,14H2,1-4H3,(H,28,29,30,33)(H2,31,32,34,37).
What are the key properties of 1-[4-[2-[[6-[3-(dimethylamino)pyrrolidin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(5-ethyl-1,2-oxazol-3-yl)urea?
1-[4-[2-[[6-[3-(dimethylamino)pyrrolidin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(5-ethyl-1,2-oxazol-3-yl)urea has a molecular weight of 551.65 g/mol, XLogP of 5.13, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[[6-[3-(dimethylamino)pyrrolidin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]-2-fluorophenyl]-3-(5-ethyl-1,2-oxazol-3-yl)urea is sourced from PubChem (CID 130313536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).