(3S)-3-[[6-[6-(hydroxymethyl)-5-(4-methylimidazol-1-yl)-2-pyridinyl]-4-methylpyridazin-3-yl]amino]-3-(4-methylphenyl)propan-1-ol

C25H28N6O2 — CID 134391209

IUPAC(3S)-3-[[6-[6-(hydroxymethyl)-5-(4-methylimidazol-1-yl)-2-pyridinyl]-4-methylpyridazin-3-yl]amino]-3-(4-methylphenyl)propan-1-ol
SMILESCc1ccc([C@H](CCO)Nc2nnc(-c3ccc(-n4cnc(C)c4)c(CO)n3)cc2C)cc1
InChIInChI=1S/C25H28N6O2/c1-16-4-6-19(7-5-16)20(10-11-32)28-25-17(2)12-22(29-30-25)21-8-9-24(23(14-33)27-21)31-13-18(3)26-15-31/h4-9,12-13,15,20,32-33H,10-11,14H2,1-3H3,(H,28,30)/t20-/m0/s1
InChIKeyTUODIHFISPSHMP-FQEVSTJZSA-N
MW444.54 g/mol
LogP3.68
Rot. Bonds8

About (3S)-3-[[6-[6-(hydroxymethyl)-5-(4-methylimidazol-1-yl)-2-pyridinyl]-4-methylpyridazin-3-yl]amino]-3-(4-methylphenyl)propan-1-ol

(3S)-3-[[6-[6-(hydroxymethyl)-5-(4-methylimidazol-1-yl)-2-pyridinyl]-4-methylpyridazin-3-yl]amino]-3-(4-methylphenyl)propan-1-ol (PubChem CID 134391209) has the molecular formula C25H28N6O2 and a molecular weight of 444.54 g/mol. Its IUPAC name is (3S)-3-[[6-[6-(hydroxymethyl)-5-(4-methylimidazol-1-yl)-2-pyridinyl]-4-methylpyridazin-3-yl]amino]-3-(4-methylphenyl)propan-1-ol.

Molecular Properties

Compound Name(3S)-3-[[6-[6-(hydroxymethyl)-5-(4-methylimidazol-1-yl)-2-pyridinyl]-4-methylpyridazin-3-yl]amino]-3-(4-methylphenyl)propan-1-ol
PubChem CID134391209
Molecular FormulaC25H28N6O2
Molecular Weight444.54 g/mol
Exact Mass444.23
IUPAC Name(3S)-3-[[6-[6-(hydroxymethyl)-5-(4-methylimidazol-1-yl)-2-pyridinyl]-4-methylpyridazin-3-yl]amino]-3-(4-methylphenyl)propan-1-ol
SMILESCc1ccc([C@H](CCO)Nc2nnc(-c3ccc(-n4cnc(C)c4)c(CO)n3)cc2C)cc1
InChIInChI=1S/C25H28N6O2/c1-16-4-6-19(7-5-16)20(10-11-32)28-25-17(2)12-22(29-30-25)21-8-9-24(23(14-33)27-21)31-13-18(3)26-15-31/h4-9,12-13,15,20,32-33H,10-11,14H2,1-3H3,(H,28,30)/t20-/m0/s1
InChIKeyTUODIHFISPSHMP-FQEVSTJZSA-N
XLogP3.68
TPSA108.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[6-[6-(hydroxymethyl)-5-(4-methylimidazol-1-yl)-2-pyridinyl]-4-methylpyridazin-3-yl]amino]-3-(4-methylphenyl)propan-1-ol?
The IUPAC name of (3S)-3-[[6-[6-(hydroxymethyl)-5-(4-methylimidazol-1-yl)-2-pyridinyl]-4-methylpyridazin-3-yl]amino]-3-(4-methylphenyl)propan-1-ol (CID 134391209) is (3S)-3-[[6-[6-(hydroxymethyl)-5-(4-methylimidazol-1-yl)-2-pyridinyl]-4-methylpyridazin-3-yl]amino]-3-(4-methylphenyl)propan-1-ol.
What is the SMILES notation for (3S)-3-[[6-[6-(hydroxymethyl)-5-(4-methylimidazol-1-yl)-2-pyridinyl]-4-methylpyridazin-3-yl]amino]-3-(4-methylphenyl)propan-1-ol?
The canonical SMILES for (3S)-3-[[6-[6-(hydroxymethyl)-5-(4-methylimidazol-1-yl)-2-pyridinyl]-4-methylpyridazin-3-yl]amino]-3-(4-methylphenyl)propan-1-ol is Cc1ccc([C@H](CCO)Nc2nnc(-c3ccc(-n4cnc(C)c4)c(CO)n3)cc2C)cc1.
What is the InChIKey of (3S)-3-[[6-[6-(hydroxymethyl)-5-(4-methylimidazol-1-yl)-2-pyridinyl]-4-methylpyridazin-3-yl]amino]-3-(4-methylphenyl)propan-1-ol?
The InChIKey is TUODIHFISPSHMP-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H28N6O2/c1-16-4-6-19(7-5-16)20(10-11-32)28-25-17(2)12-22(29-30-25)21-8-9-24(23(14-33)27-21)31-13-18(3)26-15-31/h4-9,12-13,15,20,32-33H,10-11,14H2,1-3H3,(H,28,30)/t20-/m0/s1.
What are the key properties of (3S)-3-[[6-[6-(hydroxymethyl)-5-(4-methylimidazol-1-yl)-2-pyridinyl]-4-methylpyridazin-3-yl]amino]-3-(4-methylphenyl)propan-1-ol?
(3S)-3-[[6-[6-(hydroxymethyl)-5-(4-methylimidazol-1-yl)-2-pyridinyl]-4-methylpyridazin-3-yl]amino]-3-(4-methylphenyl)propan-1-ol has a molecular weight of 444.54 g/mol, XLogP of 3.68, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[6-[6-(hydroxymethyl)-5-(4-methylimidazol-1-yl)-2-pyridinyl]-4-methylpyridazin-3-yl]amino]-3-(4-methylphenyl)propan-1-ol is sourced from PubChem (CID 134391209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).