1-(4-chlorophenyl)-4-[3-methanimidoyl-6-(3-methylmorpholin-4-yl)-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]piperidin-4-ol

C25H30ClN7O2 — CID 165400517

IUPAC1-(4-chlorophenyl)-4-[3-methanimidoyl-6-(3-methylmorpholin-4-yl)-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]piperidin-4-ol
SMILES[H]/N=C/c1c(C2(O)CCN(c3ccc(Cl)cc3)CC2)cc(N2CCOCC2C)nc1Nc1ccn[nH]1
InChIInChI=1S/C25H30ClN7O2/c1-17-16-35-13-12-33(17)23-14-21(20(15-27)24(30-23)29-22-6-9-28-31-22)25(34)7-10-32(11-8-25)19-4-2-18(26)3-5-19/h2-6,9,14-15,17,27,34H,7-8,10-13,16H2,1H3,(H2,28,29,30,31)/b27-15+
InChIKeyQDPDEPVAAOHOLL-JFLMPSFJSA-N
MW496.02 g/mol
LogP3.91
Rot. Bonds6

About 1-(4-chlorophenyl)-4-[3-methanimidoyl-6-(3-methylmorpholin-4-yl)-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]piperidin-4-ol

1-(4-chlorophenyl)-4-[3-methanimidoyl-6-(3-methylmorpholin-4-yl)-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]piperidin-4-ol (PubChem CID 165400517) has the molecular formula C25H30ClN7O2 and a molecular weight of 496.02 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-4-[3-methanimidoyl-6-(3-methylmorpholin-4-yl)-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]piperidin-4-ol.

Molecular Properties

Compound Name1-(4-chlorophenyl)-4-[3-methanimidoyl-6-(3-methylmorpholin-4-yl)-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]piperidin-4-ol
PubChem CID165400517
Molecular FormulaC25H30ClN7O2
Molecular Weight496.02 g/mol
Exact Mass495.21
IUPAC Name1-(4-chlorophenyl)-4-[3-methanimidoyl-6-(3-methylmorpholin-4-yl)-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]piperidin-4-ol
SMILES[H]/N=C/c1c(C2(O)CCN(c3ccc(Cl)cc3)CC2)cc(N2CCOCC2C)nc1Nc1ccn[nH]1
InChIInChI=1S/C25H30ClN7O2/c1-17-16-35-13-12-33(17)23-14-21(20(15-27)24(30-23)29-22-6-9-28-31-22)25(34)7-10-32(11-8-25)19-4-2-18(26)3-5-19/h2-6,9,14-15,17,27,34H,7-8,10-13,16H2,1H3,(H2,28,29,30,31)/b27-15+
InChIKeyQDPDEPVAAOHOLL-JFLMPSFJSA-N
XLogP3.91
TPSA113.39 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.02
LogP ≤ 53.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[4-hydroxy-4-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]cyclohexyl]but-3-yn-2-one
CID 176647407
4-ethynyl-1-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]cyclohex-3-en-1-ol
CID 176647554
1-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]-4-[2-(1-methylpyrazol-3-yl)ethynyl]cyclohexan-1-ol
CID 176647401
2-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]-2-methylpropanenitrile
CID 155585674
4-[2-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]ethynyl]-1,1-dioxothian-4-ol
CID 176647796
1,1-difluoropropane;4-[3-methanimidoyl-6-(3-methylmorpholin-4-yl)-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]heptan-4-ol
CID 166527556
1-(3-hydroxyazetidin-1-yl)-3-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]prop-2-yn-1-one
CID 176647801
methanethiol;2-[3-methanimidoyl-6-(3-methylmorpholin-4-yl)-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]propanenitrile
CID 165400505
3-[2-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]ethynyl]-8-thiabicyclo[3.2.1]octan-3-ol
CID 176647377
methane;3-methanimidoyl-6-(3-methylmorpholin-4-yl)-4-[(5S)-8-oxabicyclo[3.2.1]octan-3-yl]-N-(1H-pyrazol-5-yl)pyridin-2-amine
CID 166149944
3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-N-(1H-pyrazol-5-yl)-4-(1,3,4-thiadiazol-2-yl)pyridin-2-amine
CID 155585687
N-(2-azaspiro[3.3]heptan-6-yl)-3-[3-methanimidoyl-6-[(3R)-3-methylmorpholin-4-yl]-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]prop-2-ynamide
CID 176647811

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-4-[3-methanimidoyl-6-(3-methylmorpholin-4-yl)-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]piperidin-4-ol?
The IUPAC name of 1-(4-chlorophenyl)-4-[3-methanimidoyl-6-(3-methylmorpholin-4-yl)-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]piperidin-4-ol (CID 165400517) is 1-(4-chlorophenyl)-4-[3-methanimidoyl-6-(3-methylmorpholin-4-yl)-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]piperidin-4-ol.
What is the SMILES notation for 1-(4-chlorophenyl)-4-[3-methanimidoyl-6-(3-methylmorpholin-4-yl)-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]piperidin-4-ol?
The canonical SMILES for 1-(4-chlorophenyl)-4-[3-methanimidoyl-6-(3-methylmorpholin-4-yl)-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]piperidin-4-ol is [H]/N=C/c1c(C2(O)CCN(c3ccc(Cl)cc3)CC2)cc(N2CCOCC2C)nc1Nc1ccn[nH]1.
What is the InChIKey of 1-(4-chlorophenyl)-4-[3-methanimidoyl-6-(3-methylmorpholin-4-yl)-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]piperidin-4-ol?
The InChIKey is QDPDEPVAAOHOLL-JFLMPSFJSA-N. The full InChI is InChI=1S/C25H30ClN7O2/c1-17-16-35-13-12-33(17)23-14-21(20(15-27)24(30-23)29-22-6-9-28-31-22)25(34)7-10-32(11-8-25)19-4-2-18(26)3-5-19/h2-6,9,14-15,17,27,34H,7-8,10-13,16H2,1H3,(H2,28,29,30,31)/b27-15+.
What are the key properties of 1-(4-chlorophenyl)-4-[3-methanimidoyl-6-(3-methylmorpholin-4-yl)-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]piperidin-4-ol?
1-(4-chlorophenyl)-4-[3-methanimidoyl-6-(3-methylmorpholin-4-yl)-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]piperidin-4-ol has a molecular weight of 496.02 g/mol, XLogP of 3.91, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-4-[3-methanimidoyl-6-(3-methylmorpholin-4-yl)-2-(1H-pyrazol-5-ylamino)-4-pyridinyl]piperidin-4-ol is sourced from PubChem (CID 165400517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).