1-[(3R)-3-[1-[6-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrazin-2-yl]azetidin-3-yl]piperidin-1-yl]propan-2-ol

C23H31Cl2N5O — CID 139356351

IUPAC1-[(3R)-3-[1-[6-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrazin-2-yl]azetidin-3-yl]piperidin-1-yl]propan-2-ol
SMILESCC(O)CN1CCC[C@H](C2CN(c3cncc(N[C@H](C)c4ccc(Cl)cc4Cl)n3)C2)C1
InChIInChI=1S/C23H31Cl2N5O/c1-15(31)11-29-7-3-4-17(12-29)18-13-30(14-18)23-10-26-9-22(28-23)27-16(2)20-6-5-19(24)8-21(20)25/h5-6,8-10,15-18,31H,3-4,7,11-14H2,1-2H3,(H,27,28)/t15?,16-,17+/m1/s1
InChIKeyHMSLQYZPGRXBGG-FGJGXXMFSA-N
MW464.44 g/mol
LogP4.49
Rot. Bonds7

About 1-[(3R)-3-[1-[6-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrazin-2-yl]azetidin-3-yl]piperidin-1-yl]propan-2-ol

1-[(3R)-3-[1-[6-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrazin-2-yl]azetidin-3-yl]piperidin-1-yl]propan-2-ol (PubChem CID 139356351) has the molecular formula C23H31Cl2N5O and a molecular weight of 464.44 g/mol. Its IUPAC name is 1-[(3R)-3-[1-[6-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrazin-2-yl]azetidin-3-yl]piperidin-1-yl]propan-2-ol.

Molecular Properties

Compound Name1-[(3R)-3-[1-[6-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrazin-2-yl]azetidin-3-yl]piperidin-1-yl]propan-2-ol
PubChem CID139356351
Molecular FormulaC23H31Cl2N5O
Molecular Weight464.44 g/mol
Exact Mass463.19
IUPAC Name1-[(3R)-3-[1-[6-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrazin-2-yl]azetidin-3-yl]piperidin-1-yl]propan-2-ol
SMILESCC(O)CN1CCC[C@H](C2CN(c3cncc(N[C@H](C)c4ccc(Cl)cc4Cl)n3)C2)C1
InChIInChI=1S/C23H31Cl2N5O/c1-15(31)11-29-7-3-4-17(12-29)18-13-30(14-18)23-10-26-9-22(28-23)27-16(2)20-6-5-19(24)8-21(20)25/h5-6,8-10,15-18,31H,3-4,7,11-14H2,1-2H3,(H,27,28)/t15?,16-,17+/m1/s1
InChIKeyHMSLQYZPGRXBGG-FGJGXXMFSA-N
XLogP4.49
TPSA64.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.44
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[(3S)-3-[1-[6-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrazin-2-yl]azetidin-3-yl]piperidin-1-yl]acetate
CID 139356543
3-[(3R)-3-[1-[6-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrazin-2-yl]azetidin-3-yl]piperidin-1-yl]propanamide
CID 139356448
methyl N-[2-[(3S)-3-[1-[6-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrazin-2-yl]azetidin-3-yl]piperidin-1-yl]ethyl]carbamate
CID 139356393
methyl N-[2-[(3R)-3-[1-[6-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrazin-2-yl]azetidin-3-yl]piperidin-1-yl]ethyl]carbamate
CID 139356440
2-[3-[1-[6-[1-(2,4-dichlorophenyl)ethylamino]-5-methylpyrazin-2-yl]azetidin-3-yl]piperidin-1-yl]ethanol
CID 138617230
3-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-5-[3-[1-(2-hydroxyethyl)piperidin-3-yl]azetidin-1-yl]pyrazine-2-carbonitrile
CID 139344096
3-[1-(2,4-dichlorophenyl)ethylamino]-5-[3-[1-(3-hydroxybutyl)piperidin-3-yl]azetidin-1-yl]pyrazine-2-carboximidoyl cyanide
CID 142587388
4-[(3S)-3-[1-[1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-3-methylpyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]butane-1,1-diol
CID 134341559
2-[3-[1-[7-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]oxadiazolo[5,4-b]pyridin-5-yl]azetidin-3-yl]piperidin-1-yl]ethanol
CID 176979165
2-[3-[1-[4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]ethanol
CID 139344103
2-[(3R)-3-[1-[4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]ethanol
CID 139344098
2-[3-[1-[4-[1-(2,4-dichlorophenyl)ethylamino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]ethanol
CID 138617170

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[1-[6-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrazin-2-yl]azetidin-3-yl]piperidin-1-yl]propan-2-ol?
The IUPAC name of 1-[(3R)-3-[1-[6-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrazin-2-yl]azetidin-3-yl]piperidin-1-yl]propan-2-ol (CID 139356351) is 1-[(3R)-3-[1-[6-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrazin-2-yl]azetidin-3-yl]piperidin-1-yl]propan-2-ol.
What is the SMILES notation for 1-[(3R)-3-[1-[6-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrazin-2-yl]azetidin-3-yl]piperidin-1-yl]propan-2-ol?
The canonical SMILES for 1-[(3R)-3-[1-[6-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrazin-2-yl]azetidin-3-yl]piperidin-1-yl]propan-2-ol is CC(O)CN1CCC[C@H](C2CN(c3cncc(N[C@H](C)c4ccc(Cl)cc4Cl)n3)C2)C1.
What is the InChIKey of 1-[(3R)-3-[1-[6-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrazin-2-yl]azetidin-3-yl]piperidin-1-yl]propan-2-ol?
The InChIKey is HMSLQYZPGRXBGG-FGJGXXMFSA-N. The full InChI is InChI=1S/C23H31Cl2N5O/c1-15(31)11-29-7-3-4-17(12-29)18-13-30(14-18)23-10-26-9-22(28-23)27-16(2)20-6-5-19(24)8-21(20)25/h5-6,8-10,15-18,31H,3-4,7,11-14H2,1-2H3,(H,27,28)/t15?,16-,17+/m1/s1.
What are the key properties of 1-[(3R)-3-[1-[6-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrazin-2-yl]azetidin-3-yl]piperidin-1-yl]propan-2-ol?
1-[(3R)-3-[1-[6-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrazin-2-yl]azetidin-3-yl]piperidin-1-yl]propan-2-ol has a molecular weight of 464.44 g/mol, XLogP of 4.49, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[1-[6-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]pyrazin-2-yl]azetidin-3-yl]piperidin-1-yl]propan-2-ol is sourced from PubChem (CID 139356351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).