(S)-[4-fluoro-3-[N-methyl-C-[3-(methylideneamino)-5-morpholin-4-yl-2-pyridinyl]carbonimidoyl]phenyl]-(3-methylpyrazin-2-yl)methanol

C24H25FN6O2 — CID 135268565

IUPAC(S)-[4-fluoro-3-[N-methyl-C-[3-(methylideneamino)-5-morpholin-4-yl-2-pyridinyl]carbonimidoyl]phenyl]-(3-methylpyrazin-2-yl)methanol
SMILESC=Nc1cc(N2CCOCC2)cnc1/C(=N/C)c1cc([C@H](O)c2nccnc2C)ccc1F
InChIInChI=1S/C24H25FN6O2/c1-15-21(29-7-6-28-15)24(32)16-4-5-19(25)18(12-16)22(27-3)23-20(26-2)13-17(14-30-23)31-8-10-33-11-9-31/h4-7,12-14,24,32H,2,8-11H2,1,3H3/b27-22+/t24-/m0/s1
InChIKeyCTWBYHBAVDKWLE-ABPPERTMSA-N
MW448.50 g/mol
LogP3.04
Rot. Bonds6

About (S)-[4-fluoro-3-[N-methyl-C-[3-(methylideneamino)-5-morpholin-4-yl-2-pyridinyl]carbonimidoyl]phenyl]-(3-methylpyrazin-2-yl)methanol

(S)-[4-fluoro-3-[N-methyl-C-[3-(methylideneamino)-5-morpholin-4-yl-2-pyridinyl]carbonimidoyl]phenyl]-(3-methylpyrazin-2-yl)methanol (PubChem CID 135268565) has the molecular formula C24H25FN6O2 and a molecular weight of 448.50 g/mol. Its IUPAC name is (S)-[4-fluoro-3-[N-methyl-C-[3-(methylideneamino)-5-morpholin-4-yl-2-pyridinyl]carbonimidoyl]phenyl]-(3-methylpyrazin-2-yl)methanol.

Molecular Properties

Compound Name(S)-[4-fluoro-3-[N-methyl-C-[3-(methylideneamino)-5-morpholin-4-yl-2-pyridinyl]carbonimidoyl]phenyl]-(3-methylpyrazin-2-yl)methanol
PubChem CID135268565
Molecular FormulaC24H25FN6O2
Molecular Weight448.50 g/mol
Exact Mass448.20
IUPAC Name(S)-[4-fluoro-3-[N-methyl-C-[3-(methylideneamino)-5-morpholin-4-yl-2-pyridinyl]carbonimidoyl]phenyl]-(3-methylpyrazin-2-yl)methanol
SMILESC=Nc1cc(N2CCOCC2)cnc1/C(=N/C)c1cc([C@H](O)c2nccnc2C)ccc1F
InChIInChI=1S/C24H25FN6O2/c1-15-21(29-7-6-28-15)24(32)16-4-5-19(25)18(12-16)22(27-3)23-20(26-2)13-17(14-30-23)31-8-10-33-11-9-31/h4-7,12-14,24,32H,2,8-11H2,1,3H3/b27-22+/t24-/m0/s1
InChIKeyCTWBYHBAVDKWLE-ABPPERTMSA-N
XLogP3.04
TPSA96.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (S)-[4-fluoro-3-[N-methyl-C-[3-(methylideneamino)-5-morpholin-4-yl-2-pyridinyl]carbonimidoyl]phenyl]-(3-methylpyrazin-2-yl)methanol?
The IUPAC name of (S)-[4-fluoro-3-[N-methyl-C-[3-(methylideneamino)-5-morpholin-4-yl-2-pyridinyl]carbonimidoyl]phenyl]-(3-methylpyrazin-2-yl)methanol (CID 135268565) is (S)-[4-fluoro-3-[N-methyl-C-[3-(methylideneamino)-5-morpholin-4-yl-2-pyridinyl]carbonimidoyl]phenyl]-(3-methylpyrazin-2-yl)methanol.
What is the SMILES notation for (S)-[4-fluoro-3-[N-methyl-C-[3-(methylideneamino)-5-morpholin-4-yl-2-pyridinyl]carbonimidoyl]phenyl]-(3-methylpyrazin-2-yl)methanol?
The canonical SMILES for (S)-[4-fluoro-3-[N-methyl-C-[3-(methylideneamino)-5-morpholin-4-yl-2-pyridinyl]carbonimidoyl]phenyl]-(3-methylpyrazin-2-yl)methanol is C=Nc1cc(N2CCOCC2)cnc1/C(=N/C)c1cc([C@H](O)c2nccnc2C)ccc1F.
What is the InChIKey of (S)-[4-fluoro-3-[N-methyl-C-[3-(methylideneamino)-5-morpholin-4-yl-2-pyridinyl]carbonimidoyl]phenyl]-(3-methylpyrazin-2-yl)methanol?
The InChIKey is CTWBYHBAVDKWLE-ABPPERTMSA-N. The full InChI is InChI=1S/C24H25FN6O2/c1-15-21(29-7-6-28-15)24(32)16-4-5-19(25)18(12-16)22(27-3)23-20(26-2)13-17(14-30-23)31-8-10-33-11-9-31/h4-7,12-14,24,32H,2,8-11H2,1,3H3/b27-22+/t24-/m0/s1.
What are the key properties of (S)-[4-fluoro-3-[N-methyl-C-[3-(methylideneamino)-5-morpholin-4-yl-2-pyridinyl]carbonimidoyl]phenyl]-(3-methylpyrazin-2-yl)methanol?
(S)-[4-fluoro-3-[N-methyl-C-[3-(methylideneamino)-5-morpholin-4-yl-2-pyridinyl]carbonimidoyl]phenyl]-(3-methylpyrazin-2-yl)methanol has a molecular weight of 448.50 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-[4-fluoro-3-[N-methyl-C-[3-(methylideneamino)-5-morpholin-4-yl-2-pyridinyl]carbonimidoyl]phenyl]-(3-methylpyrazin-2-yl)methanol is sourced from PubChem (CID 135268565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).