4-[9-fluoro-5-[2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]-5H-chromeno[2,3-b]pyridin-2-yl]-N,N-dimethylbenzamide

C29H27FN4O3S — CID 88892865

IUPAC4-[9-fluoro-5-[2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]-5H-chromeno[2,3-b]pyridin-2-yl]-N,N-dimethylbenzamide
SMILESCc1cnc(NC(=O)C(C)(C)C2c3ccc(-c4ccc(C(=O)N(C)C)cc4)nc3Oc3c(F)cccc32)s1
InChIInChI=1S/C29H27FN4O3S/c1-16-15-31-28(38-16)33-27(36)29(2,3)23-19-7-6-8-21(30)24(19)37-25-20(23)13-14-22(32-25)17-9-11-18(12-10-17)26(35)34(4)5/h6-15,23H,1-5H3,(H,31,33,36)
InChIKeyBMJHWHUIAXDQOP-UHFFFAOYSA-N
MW530.63 g/mol
LogP6.26
Rot. Bonds5

About 4-[9-fluoro-5-[2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]-5H-chromeno[2,3-b]pyridin-2-yl]-N,N-dimethylbenzamide

4-[9-fluoro-5-[2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]-5H-chromeno[2,3-b]pyridin-2-yl]-N,N-dimethylbenzamide (PubChem CID 88892865) has the molecular formula C29H27FN4O3S and a molecular weight of 530.63 g/mol. Its IUPAC name is 4-[9-fluoro-5-[2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]-5H-chromeno[2,3-b]pyridin-2-yl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[9-fluoro-5-[2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]-5H-chromeno[2,3-b]pyridin-2-yl]-N,N-dimethylbenzamide
PubChem CID88892865
Molecular FormulaC29H27FN4O3S
Molecular Weight530.63 g/mol
Exact Mass530.18
IUPAC Name4-[9-fluoro-5-[2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]-5H-chromeno[2,3-b]pyridin-2-yl]-N,N-dimethylbenzamide
SMILESCc1cnc(NC(=O)C(C)(C)C2c3ccc(-c4ccc(C(=O)N(C)C)cc4)nc3Oc3c(F)cccc32)s1
InChIInChI=1S/C29H27FN4O3S/c1-16-15-31-28(38-16)33-27(36)29(2,3)23-19-7-6-8-21(30)24(19)37-25-20(23)13-14-22(32-25)17-9-11-18(12-10-17)26(35)34(4)5/h6-15,23H,1-5H3,(H,31,33,36)
InChIKeyBMJHWHUIAXDQOP-UHFFFAOYSA-N
XLogP6.26
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.63
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[9-fluoro-5-[2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]-5H-chromeno[2,3-b]pyridin-2-yl]-N,N-dimethylbenzamide?
The IUPAC name of 4-[9-fluoro-5-[2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]-5H-chromeno[2,3-b]pyridin-2-yl]-N,N-dimethylbenzamide (CID 88892865) is 4-[9-fluoro-5-[2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]-5H-chromeno[2,3-b]pyridin-2-yl]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[9-fluoro-5-[2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]-5H-chromeno[2,3-b]pyridin-2-yl]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[9-fluoro-5-[2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]-5H-chromeno[2,3-b]pyridin-2-yl]-N,N-dimethylbenzamide is Cc1cnc(NC(=O)C(C)(C)C2c3ccc(-c4ccc(C(=O)N(C)C)cc4)nc3Oc3c(F)cccc32)s1.
What is the InChIKey of 4-[9-fluoro-5-[2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]-5H-chromeno[2,3-b]pyridin-2-yl]-N,N-dimethylbenzamide?
The InChIKey is BMJHWHUIAXDQOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN4O3S/c1-16-15-31-28(38-16)33-27(36)29(2,3)23-19-7-6-8-21(30)24(19)37-25-20(23)13-14-22(32-25)17-9-11-18(12-10-17)26(35)34(4)5/h6-15,23H,1-5H3,(H,31,33,36).
What are the key properties of 4-[9-fluoro-5-[2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]-5H-chromeno[2,3-b]pyridin-2-yl]-N,N-dimethylbenzamide?
4-[9-fluoro-5-[2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]-5H-chromeno[2,3-b]pyridin-2-yl]-N,N-dimethylbenzamide has a molecular weight of 530.63 g/mol, XLogP of 6.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[9-fluoro-5-[2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl]-5H-chromeno[2,3-b]pyridin-2-yl]-N,N-dimethylbenzamide is sourced from PubChem (CID 88892865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).