(2S)-1-[3-[5-methanimidoyl-4-[3-(methylamino)propylamino]-6-(propan-2-ylamino)-2-pyridinyl]phenoxy]-3-(methylamino)propan-2-ol

C23H36N6O2 — CID 134216423

IUPAC(2S)-1-[3-[5-methanimidoyl-4-[3-(methylamino)propylamino]-6-(propan-2-ylamino)-2-pyridinyl]phenoxy]-3-(methylamino)propan-2-ol
SMILES[H]/N=C/c1c(NCCCNC)cc(-c2cccc(OC[C@@H](O)CNC)c2)nc1NC(C)C
InChIInChI=1S/C23H36N6O2/c1-16(2)28-23-20(13-24)22(27-10-6-9-25-3)12-21(29-23)17-7-5-8-19(11-17)31-15-18(30)14-26-4/h5,7-8,11-13,16,18,24-26,30H,6,9-10,14-15H2,1-4H3,(H2,27,28,29)/b24-13+/t18-/m0/s1
InChIKeySUPGXBWMLDDCKQ-VQXFCIMOSA-N
MW428.58 g/mol
LogP2.55
Rot. Bonds14

About (2S)-1-[3-[5-methanimidoyl-4-[3-(methylamino)propylamino]-6-(propan-2-ylamino)-2-pyridinyl]phenoxy]-3-(methylamino)propan-2-ol

(2S)-1-[3-[5-methanimidoyl-4-[3-(methylamino)propylamino]-6-(propan-2-ylamino)-2-pyridinyl]phenoxy]-3-(methylamino)propan-2-ol (PubChem CID 134216423) has the molecular formula C23H36N6O2 and a molecular weight of 428.58 g/mol. Its IUPAC name is (2S)-1-[3-[5-methanimidoyl-4-[3-(methylamino)propylamino]-6-(propan-2-ylamino)-2-pyridinyl]phenoxy]-3-(methylamino)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[3-[5-methanimidoyl-4-[3-(methylamino)propylamino]-6-(propan-2-ylamino)-2-pyridinyl]phenoxy]-3-(methylamino)propan-2-ol
PubChem CID134216423
Molecular FormulaC23H36N6O2
Molecular Weight428.58 g/mol
Exact Mass428.29
IUPAC Name(2S)-1-[3-[5-methanimidoyl-4-[3-(methylamino)propylamino]-6-(propan-2-ylamino)-2-pyridinyl]phenoxy]-3-(methylamino)propan-2-ol
SMILES[H]/N=C/c1c(NCCCNC)cc(-c2cccc(OC[C@@H](O)CNC)c2)nc1NC(C)C
InChIInChI=1S/C23H36N6O2/c1-16(2)28-23-20(13-24)22(27-10-6-9-25-3)12-21(29-23)17-7-5-8-19(11-17)31-15-18(30)14-26-4/h5,7-8,11-13,16,18,24-26,30H,6,9-10,14-15H2,1-4H3,(H2,27,28,29)/b24-13+/t18-/m0/s1
InChIKeySUPGXBWMLDDCKQ-VQXFCIMOSA-N
XLogP2.55
TPSA114.32 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.58
LogP ≤ 52.55
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[4-(6-aminohexylamino)-5-methanimidoyl-6-(propan-2-ylamino)-2-pyridinyl]phenoxy]-3-(methylamino)propan-2-ol
CID 134216456
methyl 1-[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-3-methanimidoyl-2-(propan-2-ylamino)-4-pyridinyl]piperidine-4-carboxylate
CID 134216347
3-methanimidoyl-6-[3-[3-(methylamino)-2-nitrosopropoxy]phenyl]-4-morpholin-4-yl-N-propan-2-ylpyridin-2-amine
CID 134215588
1-[3-[5-(cyclopropanecarboximidoyl)-4-(oxan-4-ylamino)-6-(propan-2-ylamino)-2-pyridinyl]phenoxy]-3-(methylamino)propan-2-ol
CID 134216469
1-[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-3-methanimidoyl-2-(propan-2-ylamino)-4-pyridinyl]piperidine-4-carboxylic acid
CID 134216352
1-[3-[4-(tert-butylamino)-5-methanimidoyl-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 134215594
1-[3-[4-(cyclopropylamino)-5-methanimidoyl-6-[[(3Z,5Z)-6-(methoxyamino)hexa-3,5-dienyl]amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 134215492
[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]carbamic acid
CID 130476080
1-[3-[4-[bis(2-methoxyethyl)amino]-6-(3,4-dimethoxyphenyl)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 85472808
1-[3-[[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-pyrimidin-5-ylpyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
CID 85472436
1-(methylamino)-3-[3-[4-(piperidin-4-ylmethylamino)-6-pyridin-4-ylpyrimidin-2-yl]phenoxy]propan-2-ol
CID 118881352
(2R)-1-(methylamino)-3-naphthalen-2-yloxypropan-2-ol
CID 1132897

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[3-[5-methanimidoyl-4-[3-(methylamino)propylamino]-6-(propan-2-ylamino)-2-pyridinyl]phenoxy]-3-(methylamino)propan-2-ol?
The IUPAC name of (2S)-1-[3-[5-methanimidoyl-4-[3-(methylamino)propylamino]-6-(propan-2-ylamino)-2-pyridinyl]phenoxy]-3-(methylamino)propan-2-ol (CID 134216423) is (2S)-1-[3-[5-methanimidoyl-4-[3-(methylamino)propylamino]-6-(propan-2-ylamino)-2-pyridinyl]phenoxy]-3-(methylamino)propan-2-ol.
What is the SMILES notation for (2S)-1-[3-[5-methanimidoyl-4-[3-(methylamino)propylamino]-6-(propan-2-ylamino)-2-pyridinyl]phenoxy]-3-(methylamino)propan-2-ol?
The canonical SMILES for (2S)-1-[3-[5-methanimidoyl-4-[3-(methylamino)propylamino]-6-(propan-2-ylamino)-2-pyridinyl]phenoxy]-3-(methylamino)propan-2-ol is [H]/N=C/c1c(NCCCNC)cc(-c2cccc(OC[C@@H](O)CNC)c2)nc1NC(C)C.
What is the InChIKey of (2S)-1-[3-[5-methanimidoyl-4-[3-(methylamino)propylamino]-6-(propan-2-ylamino)-2-pyridinyl]phenoxy]-3-(methylamino)propan-2-ol?
The InChIKey is SUPGXBWMLDDCKQ-VQXFCIMOSA-N. The full InChI is InChI=1S/C23H36N6O2/c1-16(2)28-23-20(13-24)22(27-10-6-9-25-3)12-21(29-23)17-7-5-8-19(11-17)31-15-18(30)14-26-4/h5,7-8,11-13,16,18,24-26,30H,6,9-10,14-15H2,1-4H3,(H2,27,28,29)/b24-13+/t18-/m0/s1.
What are the key properties of (2S)-1-[3-[5-methanimidoyl-4-[3-(methylamino)propylamino]-6-(propan-2-ylamino)-2-pyridinyl]phenoxy]-3-(methylamino)propan-2-ol?
(2S)-1-[3-[5-methanimidoyl-4-[3-(methylamino)propylamino]-6-(propan-2-ylamino)-2-pyridinyl]phenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 428.58 g/mol, XLogP of 2.55, 14 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[3-[5-methanimidoyl-4-[3-(methylamino)propylamino]-6-(propan-2-ylamino)-2-pyridinyl]phenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 134216423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).