4-amino-6-[[(1S)-1-[6-fluoro-1-(5-fluoro-3-pyridinyl)benzimidazol-2-yl]ethyl]amino]pyrimidine-5-carboxamide

C19H16F2N8O — CID 58459245

IUPAC4-amino-6-[[(1S)-1-[6-fluoro-1-(5-fluoro-3-pyridinyl)benzimidazol-2-yl]ethyl]amino]pyrimidine-5-carboxamide
SMILESC[C@H](Nc1ncnc(N)c1C(N)=O)c1nc2ccc(F)cc2n1-c1cncc(F)c1
InChIInChI=1S/C19H16F2N8O/c1-9(27-18-15(17(23)30)16(22)25-8-26-18)19-28-13-3-2-10(20)5-14(13)29(19)12-4-11(21)6-24-7-12/h2-9H,1H3,(H2,23,30)(H3,22,25,26,27)/t9-/m0/s1
InChIKeyIDZTWKXTLDTRTC-VIFPVBQESA-N
MW410.39 g/mol
LogP2.34
Rot. Bonds5

About 4-amino-6-[[(1S)-1-[6-fluoro-1-(5-fluoro-3-pyridinyl)benzimidazol-2-yl]ethyl]amino]pyrimidine-5-carboxamide

4-amino-6-[[(1S)-1-[6-fluoro-1-(5-fluoro-3-pyridinyl)benzimidazol-2-yl]ethyl]amino]pyrimidine-5-carboxamide (PubChem CID 58459245) has the molecular formula C19H16F2N8O and a molecular weight of 410.39 g/mol. Its IUPAC name is 4-amino-6-[[(1S)-1-[6-fluoro-1-(5-fluoro-3-pyridinyl)benzimidazol-2-yl]ethyl]amino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-amino-6-[[(1S)-1-[6-fluoro-1-(5-fluoro-3-pyridinyl)benzimidazol-2-yl]ethyl]amino]pyrimidine-5-carboxamide
PubChem CID58459245
Molecular FormulaC19H16F2N8O
Molecular Weight410.39 g/mol
Exact Mass410.14
IUPAC Name4-amino-6-[[(1S)-1-[6-fluoro-1-(5-fluoro-3-pyridinyl)benzimidazol-2-yl]ethyl]amino]pyrimidine-5-carboxamide
SMILESC[C@H](Nc1ncnc(N)c1C(N)=O)c1nc2ccc(F)cc2n1-c1cncc(F)c1
InChIInChI=1S/C19H16F2N8O/c1-9(27-18-15(17(23)30)16(22)25-8-26-18)19-28-13-3-2-10(20)5-14(13)29(19)12-4-11(21)6-24-7-12/h2-9H,1H3,(H2,23,30)(H3,22,25,26,27)/t9-/m0/s1
InChIKeyIDZTWKXTLDTRTC-VIFPVBQESA-N
XLogP2.34
TPSA137.63 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.39
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[[(1S)-1-[6-fluoro-1-(5-fluoro-3-pyridinyl)benzimidazol-2-yl]ethyl]amino]pyrimidine-5-carboxamide?
The IUPAC name of 4-amino-6-[[(1S)-1-[6-fluoro-1-(5-fluoro-3-pyridinyl)benzimidazol-2-yl]ethyl]amino]pyrimidine-5-carboxamide (CID 58459245) is 4-amino-6-[[(1S)-1-[6-fluoro-1-(5-fluoro-3-pyridinyl)benzimidazol-2-yl]ethyl]amino]pyrimidine-5-carboxamide.
What is the SMILES notation for 4-amino-6-[[(1S)-1-[6-fluoro-1-(5-fluoro-3-pyridinyl)benzimidazol-2-yl]ethyl]amino]pyrimidine-5-carboxamide?
The canonical SMILES for 4-amino-6-[[(1S)-1-[6-fluoro-1-(5-fluoro-3-pyridinyl)benzimidazol-2-yl]ethyl]amino]pyrimidine-5-carboxamide is C[C@H](Nc1ncnc(N)c1C(N)=O)c1nc2ccc(F)cc2n1-c1cncc(F)c1.
What is the InChIKey of 4-amino-6-[[(1S)-1-[6-fluoro-1-(5-fluoro-3-pyridinyl)benzimidazol-2-yl]ethyl]amino]pyrimidine-5-carboxamide?
The InChIKey is IDZTWKXTLDTRTC-VIFPVBQESA-N. The full InChI is InChI=1S/C19H16F2N8O/c1-9(27-18-15(17(23)30)16(22)25-8-26-18)19-28-13-3-2-10(20)5-14(13)29(19)12-4-11(21)6-24-7-12/h2-9H,1H3,(H2,23,30)(H3,22,25,26,27)/t9-/m0/s1.
What are the key properties of 4-amino-6-[[(1S)-1-[6-fluoro-1-(5-fluoro-3-pyridinyl)benzimidazol-2-yl]ethyl]amino]pyrimidine-5-carboxamide?
4-amino-6-[[(1S)-1-[6-fluoro-1-(5-fluoro-3-pyridinyl)benzimidazol-2-yl]ethyl]amino]pyrimidine-5-carboxamide has a molecular weight of 410.39 g/mol, XLogP of 2.34, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[[(1S)-1-[6-fluoro-1-(5-fluoro-3-pyridinyl)benzimidazol-2-yl]ethyl]amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 58459245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).