[(2S)-2-(1H-benzimidazol-2-yl)propyl]-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamic acid

C24H23FN8O2S — CID 146662659

IUPAC[(2S)-2-(1H-benzimidazol-2-yl)propyl]-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamic acid
SMILESC[C@@H](CN(CCc1nc2c(NCc3ncccc3F)ncnc2s1)C(=O)O)c1nc2ccccc2[nH]1
InChIInChI=1S/C24H23FN8O2S/c1-14(21-30-16-6-2-3-7-17(16)31-21)12-33(24(34)35)10-8-19-32-20-22(28-13-29-23(20)36-19)27-11-18-15(25)5-4-9-26-18/h2-7,9,13-14H,8,10-12H2,1H3,(H,30,31)(H,34,35)(H,27,28,29)/t14-/m0/s1
InChIKeyHGFWESJLSJWJSP-AWEZNQCLSA-N
MW506.57 g/mol
LogP4.43
Rot. Bonds9

About [(2S)-2-(1H-benzimidazol-2-yl)propyl]-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamic acid

[(2S)-2-(1H-benzimidazol-2-yl)propyl]-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamic acid (PubChem CID 146662659) has the molecular formula C24H23FN8O2S and a molecular weight of 506.57 g/mol. Its IUPAC name is [(2S)-2-(1H-benzimidazol-2-yl)propyl]-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamic acid.

Molecular Properties

Compound Name[(2S)-2-(1H-benzimidazol-2-yl)propyl]-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamic acid
PubChem CID146662659
Molecular FormulaC24H23FN8O2S
Molecular Weight506.57 g/mol
Exact Mass506.16
IUPAC Name[(2S)-2-(1H-benzimidazol-2-yl)propyl]-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamic acid
SMILESC[C@@H](CN(CCc1nc2c(NCc3ncccc3F)ncnc2s1)C(=O)O)c1nc2ccccc2[nH]1
InChIInChI=1S/C24H23FN8O2S/c1-14(21-30-16-6-2-3-7-17(16)31-21)12-33(24(34)35)10-8-19-32-20-22(28-13-29-23(20)36-19)27-11-18-15(25)5-4-9-26-18/h2-7,9,13-14H,8,10-12H2,1H3,(H,30,31)(H,34,35)(H,27,28,29)/t14-/m0/s1
InChIKeyHGFWESJLSJWJSP-AWEZNQCLSA-N
XLogP4.43
TPSA132.81 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.57
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [(2S)-2-(1H-benzimidazol-2-yl)propyl]-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(1H-benzimidazol-2-yl)propyl]-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamic acid?
The IUPAC name of [(2S)-2-(1H-benzimidazol-2-yl)propyl]-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamic acid (CID 146662659) is [(2S)-2-(1H-benzimidazol-2-yl)propyl]-[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 [(2S)-2-(1H-benzimidazol-2-yl)propyl]-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamic acid?
The canonical SMILES for [(2S)-2-(1H-benzimidazol-2-yl)propyl]-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamic acid is C[C@@H](CN(CCc1nc2c(NCc3ncccc3F)ncnc2s1)C(=O)O)c1nc2ccccc2[nH]1.
What is the InChIKey of [(2S)-2-(1H-benzimidazol-2-yl)propyl]-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamic acid?
The InChIKey is HGFWESJLSJWJSP-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H23FN8O2S/c1-14(21-30-16-6-2-3-7-17(16)31-21)12-33(24(34)35)10-8-19-32-20-22(28-13-29-23(20)36-19)27-11-18-15(25)5-4-9-26-18/h2-7,9,13-14H,8,10-12H2,1H3,(H,30,31)(H,34,35)(H,27,28,29)/t14-/m0/s1.
What are the key properties of [(2S)-2-(1H-benzimidazol-2-yl)propyl]-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamic acid?
[(2S)-2-(1H-benzimidazol-2-yl)propyl]-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamic acid has a molecular weight of 506.57 g/mol, XLogP of 4.43, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(1H-benzimidazol-2-yl)propyl]-[2-[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]ethyl]carbamic acid is sourced from PubChem (CID 146662659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).