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

C25H40N6O2 — CID 134216456

IUPAC1-[3-[4-(6-aminohexylamino)-5-methanimidoyl-6-(propan-2-ylamino)-2-pyridinyl]phenoxy]-3-(methylamino)propan-2-ol
SMILES[H]/N=C/c1c(NCCCCCCN)cc(-c2cccc(OCC(O)CNC)c2)nc1NC(C)C
InChIInChI=1S/C25H40N6O2/c1-18(2)30-25-22(15-27)24(29-12-7-5-4-6-11-26)14-23(31-25)19-9-8-10-21(13-19)33-17-20(32)16-28-3/h8-10,13-15,18,20,27-28,32H,4-7,11-12,16-17,26H2,1-3H3,(H2,29,30,31)/b27-15+
InChIKeySUKHVQKNCSGQMC-JFLMPSFJSA-N
MW456.64 g/mol
LogP3.46
Rot. Bonds16

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

1-[3-[4-(6-aminohexylamino)-5-methanimidoyl-6-(propan-2-ylamino)-2-pyridinyl]phenoxy]-3-(methylamino)propan-2-ol (PubChem CID 134216456) has the molecular formula C25H40N6O2 and a molecular weight of 456.64 g/mol. Its IUPAC name is 1-[3-[4-(6-aminohexylamino)-5-methanimidoyl-6-(propan-2-ylamino)-2-pyridinyl]phenoxy]-3-(methylamino)propan-2-ol.

Molecular Properties

Compound Name1-[3-[4-(6-aminohexylamino)-5-methanimidoyl-6-(propan-2-ylamino)-2-pyridinyl]phenoxy]-3-(methylamino)propan-2-ol
PubChem CID134216456
Molecular FormulaC25H40N6O2
Molecular Weight456.64 g/mol
Exact Mass456.32
IUPAC Name1-[3-[4-(6-aminohexylamino)-5-methanimidoyl-6-(propan-2-ylamino)-2-pyridinyl]phenoxy]-3-(methylamino)propan-2-ol
SMILES[H]/N=C/c1c(NCCCCCCN)cc(-c2cccc(OCC(O)CNC)c2)nc1NC(C)C
InChIInChI=1S/C25H40N6O2/c1-18(2)30-25-22(15-27)24(29-12-7-5-4-6-11-26)14-23(31-25)19-9-8-10-21(13-19)33-17-20(32)16-28-3/h8-10,13-15,18,20,27-28,32H,4-7,11-12,16-17,26H2,1-3H3,(H2,29,30,31)/b27-15+
InChIKeySUKHVQKNCSGQMC-JFLMPSFJSA-N
XLogP3.46
TPSA128.31 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.64
LogP ≤ 53.46
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

(2S)-1-[3-[5-methanimidoyl-4-[3-(methylamino)propylamino]-6-(propan-2-ylamino)-2-pyridinyl]phenoxy]-3-(methylamino)propan-2-ol
CID 134216423
methyl 1-[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-3-methanimidoyl-2-(propan-2-ylamino)-4-pyridinyl]piperidine-4-carboxylate
CID 134216347
1-[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-3-methanimidoyl-2-(propan-2-ylamino)-4-pyridinyl]piperidine-4-carboxylic acid
CID 134216352
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-[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
3-[6-[3-(3-amino-2-hydroxypropoxy)phenyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-4-yl]-1-[3-[4-(3-aminopropylamino)-6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]pyrazolo[5,4-b]pyridin-1-yl]butyl]-1-methylurea
CID 130279422
[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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(6-aminohexylamino)-5-methanimidoyl-6-(propan-2-ylamino)-2-pyridinyl]phenoxy]-3-(methylamino)propan-2-ol?
The IUPAC name of 1-[3-[4-(6-aminohexylamino)-5-methanimidoyl-6-(propan-2-ylamino)-2-pyridinyl]phenoxy]-3-(methylamino)propan-2-ol (CID 134216456) is 1-[3-[4-(6-aminohexylamino)-5-methanimidoyl-6-(propan-2-ylamino)-2-pyridinyl]phenoxy]-3-(methylamino)propan-2-ol.
What is the SMILES notation for 1-[3-[4-(6-aminohexylamino)-5-methanimidoyl-6-(propan-2-ylamino)-2-pyridinyl]phenoxy]-3-(methylamino)propan-2-ol?
The canonical SMILES for 1-[3-[4-(6-aminohexylamino)-5-methanimidoyl-6-(propan-2-ylamino)-2-pyridinyl]phenoxy]-3-(methylamino)propan-2-ol is [H]/N=C/c1c(NCCCCCCN)cc(-c2cccc(OCC(O)CNC)c2)nc1NC(C)C.
What is the InChIKey of 1-[3-[4-(6-aminohexylamino)-5-methanimidoyl-6-(propan-2-ylamino)-2-pyridinyl]phenoxy]-3-(methylamino)propan-2-ol?
The InChIKey is SUKHVQKNCSGQMC-JFLMPSFJSA-N. The full InChI is InChI=1S/C25H40N6O2/c1-18(2)30-25-22(15-27)24(29-12-7-5-4-6-11-26)14-23(31-25)19-9-8-10-21(13-19)33-17-20(32)16-28-3/h8-10,13-15,18,20,27-28,32H,4-7,11-12,16-17,26H2,1-3H3,(H2,29,30,31)/b27-15+.
What are the key properties of 1-[3-[4-(6-aminohexylamino)-5-methanimidoyl-6-(propan-2-ylamino)-2-pyridinyl]phenoxy]-3-(methylamino)propan-2-ol?
1-[3-[4-(6-aminohexylamino)-5-methanimidoyl-6-(propan-2-ylamino)-2-pyridinyl]phenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 456.64 g/mol, XLogP of 3.46, 16 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(6-aminohexylamino)-5-methanimidoyl-6-(propan-2-ylamino)-2-pyridinyl]phenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 134216456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).