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

C27H39N5O3 — CID 134216469

IUPAC1-[3-[5-(cyclopropanecarboximidoyl)-4-(oxan-4-ylamino)-6-(propan-2-ylamino)-2-pyridinyl]phenoxy]-3-(methylamino)propan-2-ol
SMILES[H]/N=C(/c1c(NC2CCOCC2)cc(-c2cccc(OCC(O)CNC)c2)nc1NC(C)C)C1CC1
InChIInChI=1S/C27H39N5O3/c1-17(2)30-27-25(26(28)18-7-8-18)24(31-20-9-11-34-12-10-20)14-23(32-27)19-5-4-6-22(13-19)35-16-21(33)15-29-3/h4-6,13-14,17-18,20-21,28-29,33H,7-12,15-16H2,1-3H3,(H2,30,31,32)/b28-26+
InChIKeyKEQWUCQDNWNUGR-BYCLXTJYSA-N
MW481.64 g/mol
LogP3.90
Rot. Bonds12

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

1-[3-[5-(cyclopropanecarboximidoyl)-4-(oxan-4-ylamino)-6-(propan-2-ylamino)-2-pyridinyl]phenoxy]-3-(methylamino)propan-2-ol (PubChem CID 134216469) has the molecular formula C27H39N5O3 and a molecular weight of 481.64 g/mol. Its IUPAC name is 1-[3-[5-(cyclopropanecarboximidoyl)-4-(oxan-4-ylamino)-6-(propan-2-ylamino)-2-pyridinyl]phenoxy]-3-(methylamino)propan-2-ol.

Molecular Properties

Compound Name1-[3-[5-(cyclopropanecarboximidoyl)-4-(oxan-4-ylamino)-6-(propan-2-ylamino)-2-pyridinyl]phenoxy]-3-(methylamino)propan-2-ol
PubChem CID134216469
Molecular FormulaC27H39N5O3
Molecular Weight481.64 g/mol
Exact Mass481.31
IUPAC Name1-[3-[5-(cyclopropanecarboximidoyl)-4-(oxan-4-ylamino)-6-(propan-2-ylamino)-2-pyridinyl]phenoxy]-3-(methylamino)propan-2-ol
SMILES[H]/N=C(/c1c(NC2CCOCC2)cc(-c2cccc(OCC(O)CNC)c2)nc1NC(C)C)C1CC1
InChIInChI=1S/C27H39N5O3/c1-17(2)30-27-25(26(28)18-7-8-18)24(31-20-9-11-34-12-10-20)14-23(32-27)19-5-4-6-22(13-19)35-16-21(33)15-29-3/h4-6,13-14,17-18,20-21,28-29,33H,7-12,15-16H2,1-3H3,(H2,30,31,32)/b28-26+
InChIKeyKEQWUCQDNWNUGR-BYCLXTJYSA-N
XLogP3.90
TPSA111.52 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.64
LogP ≤ 53.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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-[3-[4-(6-aminohexylamino)-5-methanimidoyl-6-(propan-2-ylamino)-2-pyridinyl]phenoxy]-3-(methylamino)propan-2-ol
CID 134216456
1-[3-[4-(tert-butylamino)-5-methanimidoyl-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 134215594
(2S)-1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 118883582
1-[3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)-5-methyl-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 118883937
1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 118881027
(2R)-1-[3-[4-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methyl-6-(oxan-4-ylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 118883751
1-[3-[4-cyclopropyl-6-[methyl(oxan-4-yl)amino]pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 85471637
6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-3-methyl-4-(oxan-4-ylamino)-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylic acid
CID 90426394
1-[4-[2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methyl-6-(oxan-4-ylamino)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 118881337
3-methanimidoyl-6-[3-[3-(methylamino)-2-nitrosopropoxy]phenyl]-4-morpholin-4-yl-N-propan-2-ylpyridin-2-amine
CID 134215588

Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-(cyclopropanecarboximidoyl)-4-(oxan-4-ylamino)-6-(propan-2-ylamino)-2-pyridinyl]phenoxy]-3-(methylamino)propan-2-ol?
The IUPAC name of 1-[3-[5-(cyclopropanecarboximidoyl)-4-(oxan-4-ylamino)-6-(propan-2-ylamino)-2-pyridinyl]phenoxy]-3-(methylamino)propan-2-ol (CID 134216469) is 1-[3-[5-(cyclopropanecarboximidoyl)-4-(oxan-4-ylamino)-6-(propan-2-ylamino)-2-pyridinyl]phenoxy]-3-(methylamino)propan-2-ol.
What is the SMILES notation for 1-[3-[5-(cyclopropanecarboximidoyl)-4-(oxan-4-ylamino)-6-(propan-2-ylamino)-2-pyridinyl]phenoxy]-3-(methylamino)propan-2-ol?
The canonical SMILES for 1-[3-[5-(cyclopropanecarboximidoyl)-4-(oxan-4-ylamino)-6-(propan-2-ylamino)-2-pyridinyl]phenoxy]-3-(methylamino)propan-2-ol is [H]/N=C(/c1c(NC2CCOCC2)cc(-c2cccc(OCC(O)CNC)c2)nc1NC(C)C)C1CC1.
What is the InChIKey of 1-[3-[5-(cyclopropanecarboximidoyl)-4-(oxan-4-ylamino)-6-(propan-2-ylamino)-2-pyridinyl]phenoxy]-3-(methylamino)propan-2-ol?
The InChIKey is KEQWUCQDNWNUGR-BYCLXTJYSA-N. The full InChI is InChI=1S/C27H39N5O3/c1-17(2)30-27-25(26(28)18-7-8-18)24(31-20-9-11-34-12-10-20)14-23(32-27)19-5-4-6-22(13-19)35-16-21(33)15-29-3/h4-6,13-14,17-18,20-21,28-29,33H,7-12,15-16H2,1-3H3,(H2,30,31,32)/b28-26+.
What are the key properties of 1-[3-[5-(cyclopropanecarboximidoyl)-4-(oxan-4-ylamino)-6-(propan-2-ylamino)-2-pyridinyl]phenoxy]-3-(methylamino)propan-2-ol?
1-[3-[5-(cyclopropanecarboximidoyl)-4-(oxan-4-ylamino)-6-(propan-2-ylamino)-2-pyridinyl]phenoxy]-3-(methylamino)propan-2-ol has a molecular weight of 481.64 g/mol, XLogP of 3.90, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-(cyclopropanecarboximidoyl)-4-(oxan-4-ylamino)-6-(propan-2-ylamino)-2-pyridinyl]phenoxy]-3-(methylamino)propan-2-ol is sourced from PubChem (CID 134216469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).