8-[1-[[6-chloro-2-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]ethyl]-3,6-dimethyl-2-pyridin-3-ylchromen-4-one

C30H32ClN5O3 — CID 174206054

IUPAC8-[1-[[6-chloro-2-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]ethyl]-3,6-dimethyl-2-pyridin-3-ylchromen-4-one
SMILESCc1cc(C(C)Nc2ccc(Cl)nc2N2CCN(C3COC3)CC2)c2oc(-c3cccnc3)c(C)c(=O)c2c1
InChIInChI=1S/C30H32ClN5O3/c1-18-13-23(29-24(14-18)27(37)19(2)28(39-29)21-5-4-8-32-15-21)20(3)33-25-6-7-26(31)34-30(25)36-11-9-35(10-12-36)22-16-38-17-22/h4-8,13-15,20,22,33H,9-12,16-17H2,1-3H3
InChIKeyZEISNDOEFRNBMV-UHFFFAOYSA-N
MW546.07 g/mol
LogP5.21
Rot. Bonds6

About 8-[1-[[6-chloro-2-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]ethyl]-3,6-dimethyl-2-pyridin-3-ylchromen-4-one

8-[1-[[6-chloro-2-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]ethyl]-3,6-dimethyl-2-pyridin-3-ylchromen-4-one (PubChem CID 174206054) has the molecular formula C30H32ClN5O3 and a molecular weight of 546.07 g/mol. Its IUPAC name is 8-[1-[[6-chloro-2-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]ethyl]-3,6-dimethyl-2-pyridin-3-ylchromen-4-one.

Molecular Properties

Compound Name8-[1-[[6-chloro-2-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]ethyl]-3,6-dimethyl-2-pyridin-3-ylchromen-4-one
PubChem CID174206054
Molecular FormulaC30H32ClN5O3
Molecular Weight546.07 g/mol
Exact Mass545.22
IUPAC Name8-[1-[[6-chloro-2-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]ethyl]-3,6-dimethyl-2-pyridin-3-ylchromen-4-one
SMILESCc1cc(C(C)Nc2ccc(Cl)nc2N2CCN(C3COC3)CC2)c2oc(-c3cccnc3)c(C)c(=O)c2c1
InChIInChI=1S/C30H32ClN5O3/c1-18-13-23(29-24(14-18)27(37)19(2)28(39-29)21-5-4-8-32-15-21)20(3)33-25-6-7-26(31)34-30(25)36-11-9-35(10-12-36)22-16-38-17-22/h4-8,13-15,20,22,33H,9-12,16-17H2,1-3H3
InChIKeyZEISNDOEFRNBMV-UHFFFAOYSA-N
XLogP5.21
TPSA83.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.07
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 8-[1-[[6-chloro-2-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]ethyl]-3,6-dimethyl-2-pyridin-3-ylchromen-4-one with MolForge

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Launch Full Analysis

Related Compounds

8-[1-[(6-chloro-2-morpholin-4-yl-3-pyridinyl)amino]ethyl]-3,6-dimethyl-2-pyridin-3-ylchromen-4-one
CID 169270487
8-[(1R)-1-[[6-chloro-2-(1,3-oxazinan-3-yl)-3-pyridinyl]amino]ethyl]-3,6-dimethyl-2-pyridin-3-ylchromen-4-one
CID 169269139
8-[(1R)-1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-3,6-dimethyl-2-pyridin-3-ylchromen-4-one
CID 169270702
1-[3-[[(1R)-1-(3,6-dimethyl-4-oxo-2-pyridin-3-ylchromen-8-yl)ethyl]amino]-6-methyl-2-pyridinyl]piperidine-4-carbonitrile;molecular hydrogen
CID 169269850
6-chloro-3-[[(1R)-1-(3,6-dimethyl-4-oxo-2-pyridin-3-ylchromen-8-yl)ethyl]amino]pyridine-2-carboxamide
CID 169269389
1-[6-chloro-3-[[(1R)-1-(3,6-dimethyl-4-oxo-2-phenylchromen-8-yl)ethyl]amino]-2-pyridinyl]azetidine-3-carbonitrile
CID 174170847
3-[6-chloro-3-[[(1R)-1-(3,6-dimethyl-4-oxo-2-pyridin-3-ylchromen-8-yl)ethyl]amino]-2-pyridinyl]-4H-1,2,4-oxadiazol-5-one
CID 169270762
3,6-dimethyl-8-[(1R)-1-[(7-methyl-1H-indol-6-yl)amino]ethyl]-2-pyridin-3-ylchromen-4-one
CID 169269768
8-[1-[2-(hydroxymethyl)anilino]ethyl]-3,6-dimethyl-2-pyridin-3-ylchromen-4-one
CID 174209844
8-[1-[(6-chloro-2-methyl-3-pyridinyl)amino]ethyl]-2-(3-fluorophenyl)-3,6-dimethylchromen-4-one
CID 169269929
5-chloro-2-[[(1R)-1-(3,6-dimethyl-4-oxo-2-pyridin-3-ylchromen-8-yl)ethyl]amino]-N'-hydroxybenzenecarboximidamide
CID 169268904
7-[1-(3,6-dimethyl-4-oxo-2-pyridin-3-ylchromen-8-yl)ethylamino]-2,3-dihydroisoindol-1-one
CID 169270016

Frequently Asked Questions

What is the IUPAC name of 8-[1-[[6-chloro-2-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]ethyl]-3,6-dimethyl-2-pyridin-3-ylchromen-4-one?
The IUPAC name of 8-[1-[[6-chloro-2-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]ethyl]-3,6-dimethyl-2-pyridin-3-ylchromen-4-one (CID 174206054) is 8-[1-[[6-chloro-2-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]ethyl]-3,6-dimethyl-2-pyridin-3-ylchromen-4-one.
What is the SMILES notation for 8-[1-[[6-chloro-2-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]ethyl]-3,6-dimethyl-2-pyridin-3-ylchromen-4-one?
The canonical SMILES for 8-[1-[[6-chloro-2-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]ethyl]-3,6-dimethyl-2-pyridin-3-ylchromen-4-one is Cc1cc(C(C)Nc2ccc(Cl)nc2N2CCN(C3COC3)CC2)c2oc(-c3cccnc3)c(C)c(=O)c2c1.
What is the InChIKey of 8-[1-[[6-chloro-2-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]ethyl]-3,6-dimethyl-2-pyridin-3-ylchromen-4-one?
The InChIKey is ZEISNDOEFRNBMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClN5O3/c1-18-13-23(29-24(14-18)27(37)19(2)28(39-29)21-5-4-8-32-15-21)20(3)33-25-6-7-26(31)34-30(25)36-11-9-35(10-12-36)22-16-38-17-22/h4-8,13-15,20,22,33H,9-12,16-17H2,1-3H3.
What are the key properties of 8-[1-[[6-chloro-2-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]ethyl]-3,6-dimethyl-2-pyridin-3-ylchromen-4-one?
8-[1-[[6-chloro-2-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]ethyl]-3,6-dimethyl-2-pyridin-3-ylchromen-4-one has a molecular weight of 546.07 g/mol, XLogP of 5.21, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-[[6-chloro-2-[4-(oxetan-3-yl)piperazin-1-yl]-3-pyridinyl]amino]ethyl]-3,6-dimethyl-2-pyridin-3-ylchromen-4-one is sourced from PubChem (CID 174206054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).