[3-(2-aminoanilino)-2-methyl-3-oxopropyl]-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamic acid

C24H25FN8O3S — CID 146662591

IUPAC[3-(2-aminoanilino)-2-methyl-3-oxopropyl]-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamic acid
SMILESCC(CN(CCc1nc2c(NCc3ncccc3F)ncnc2s1)C(=O)O)C(=O)Nc1ccccc1N
InChIInChI=1S/C24H25FN8O3S/c1-14(22(34)31-17-7-3-2-6-16(17)26)12-33(24(35)36)10-8-19-32-20-21(29-13-30-23(20)37-19)28-11-18-15(25)5-4-9-27-18/h2-7,9,13-14H,8,10-12,26H2,1H3,(H,31,34)(H,35,36)(H,28,29,30)
InChIKeySURFLWUXMNRMQK-UHFFFAOYSA-N
MW524.58 g/mol
LogP3.61
Rot. Bonds10

About [3-(2-aminoanilino)-2-methyl-3-oxopropyl]-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamic acid

[3-(2-aminoanilino)-2-methyl-3-oxopropyl]-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamic acid (PubChem CID 146662591) has the molecular formula C24H25FN8O3S and a molecular weight of 524.58 g/mol. Its IUPAC name is [3-(2-aminoanilino)-2-methyl-3-oxopropyl]-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamic acid.

Molecular Properties

Compound Name[3-(2-aminoanilino)-2-methyl-3-oxopropyl]-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamic acid
PubChem CID146662591
Molecular FormulaC24H25FN8O3S
Molecular Weight524.58 g/mol
Exact Mass524.18
IUPAC Name[3-(2-aminoanilino)-2-methyl-3-oxopropyl]-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamic acid
SMILESCC(CN(CCc1nc2c(NCc3ncccc3F)ncnc2s1)C(=O)O)C(=O)Nc1ccccc1N
InChIInChI=1S/C24H25FN8O3S/c1-14(22(34)31-17-7-3-2-6-16(17)26)12-33(24(35)36)10-8-19-32-20-21(29-13-30-23(20)37-19)28-11-18-15(25)5-4-9-27-18/h2-7,9,13-14H,8,10-12,26H2,1H3,(H,31,34)(H,35,36)(H,28,29,30)
InChIKeySURFLWUXMNRMQK-UHFFFAOYSA-N
XLogP3.61
TPSA159.25 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.58
LogP ≤ 53.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(2-aminoanilino)-2-methyl-3-oxopropyl]-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamic acid?
The IUPAC name of [3-(2-aminoanilino)-2-methyl-3-oxopropyl]-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamic acid (CID 146662591) is [3-(2-aminoanilino)-2-methyl-3-oxopropyl]-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamic acid.
What is the SMILES notation for [3-(2-aminoanilino)-2-methyl-3-oxopropyl]-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamic acid?
The canonical SMILES for [3-(2-aminoanilino)-2-methyl-3-oxopropyl]-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamic acid is CC(CN(CCc1nc2c(NCc3ncccc3F)ncnc2s1)C(=O)O)C(=O)Nc1ccccc1N.
What is the InChIKey of [3-(2-aminoanilino)-2-methyl-3-oxopropyl]-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamic acid?
The InChIKey is SURFLWUXMNRMQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN8O3S/c1-14(22(34)31-17-7-3-2-6-16(17)26)12-33(24(35)36)10-8-19-32-20-21(29-13-30-23(20)37-19)28-11-18-15(25)5-4-9-27-18/h2-7,9,13-14H,8,10-12,26H2,1H3,(H,31,34)(H,35,36)(H,28,29,30).
What are the key properties of [3-(2-aminoanilino)-2-methyl-3-oxopropyl]-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamic acid?
[3-(2-aminoanilino)-2-methyl-3-oxopropyl]-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamic acid has a molecular weight of 524.58 g/mol, XLogP of 3.61, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-aminoanilino)-2-methyl-3-oxopropyl]-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamic acid is sourced from PubChem (CID 146662591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).