4-chloro-6-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidine

C19H20ClN5O — CID 118537783

IUPAC4-chloro-6-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidine
SMILESClc1ncnc2[nH]c(-c3ccc(N4CCN(C5COC5)CC4)cc3)cc12
InChIInChI=1S/C19H20ClN5O/c20-18-16-9-17(23-19(16)22-12-21-18)13-1-3-14(4-2-13)24-5-7-25(8-6-24)15-10-26-11-15/h1-4,9,12,15H,5-8,10-11H2,(H,21,22,23)
InChIKeyLCKWGFKAPFXEQF-UHFFFAOYSA-N
MW369.86 g/mol
LogP2.80
Rot. Bonds3

About 4-chloro-6-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidine

4-chloro-6-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 118537783) has the molecular formula C19H20ClN5O and a molecular weight of 369.86 g/mol. Its IUPAC name is 4-chloro-6-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-chloro-6-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidine
PubChem CID118537783
Molecular FormulaC19H20ClN5O
Molecular Weight369.86 g/mol
Exact Mass369.14
IUPAC Name4-chloro-6-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidine
SMILESClc1ncnc2[nH]c(-c3ccc(N4CCN(C5COC5)CC4)cc3)cc12
InChIInChI=1S/C19H20ClN5O/c20-18-16-9-17(23-19(16)22-12-21-18)13-1-3-14(4-2-13)24-5-7-25(8-6-24)15-10-26-11-15/h1-4,9,12,15H,5-8,10-11H2,(H,21,22,23)
InChIKeyLCKWGFKAPFXEQF-UHFFFAOYSA-N
XLogP2.80
TPSA57.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.86
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

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Related Compounds

4-(4-chlorobenzyl)-1-(7H-pyrrolo(2,3-d)pyrimidin-4-yl)piperidin-4-amine
CID 17751819
5H-Pyrrolo(3,2-d)pyrimidine, 2-methyl-4-(4-morpholinyl)-6-phenyl-
CID 3087469
4-[5-(3-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]morpholine
CID 72706586
4-(4-Chlorobenzyl)-1-(1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-4-amine
CID 24993162
1-N-[4-chloro-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine
CID 49830280
2-(2,6-dichlorophenyl)-N-(6-morpholin-4-ylpyrimidin-4-yl)-1H-imidazo[4,5-c]pyridin-4-amine
CID 53373594
8-chloro-N-(3-morpholinopropyl)-5H-pyrimido[5,4-b]indol-4-amine
CID 661700
8-fluoro-N-[3-(morpholin-4-yl)propyl]-5H-pyrimido[5,4-b]indol-4-amine
CID 1945930
3-[(3~{S})-3-[(7-chloranyl-9~{H}-pyrimido[4,5-b]indol-4-yl)-methyl-amino]piperidin-1-yl]propanenitrile
CID 155289352
8-methyl-N-(3-morpholin-4-ylpropyl)-5H-pyrimido[5,4-b]indol-4-amine
CID 5133615
(3-Chloro-phenyl)-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indol-4-yl)-amine
CID 9948215
(3-Chloro-phenyl)-(5-methyl-6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-amine
CID 10568777

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 4-chloro-6-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidine (CID 118537783) is 4-chloro-6-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-chloro-6-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 4-chloro-6-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidine is Clc1ncnc2[nH]c(-c3ccc(N4CCN(C5COC5)CC4)cc3)cc12.
What is the InChIKey of 4-chloro-6-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidine?
The InChIKey is LCKWGFKAPFXEQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN5O/c20-18-16-9-17(23-19(16)22-12-21-18)13-1-3-14(4-2-13)24-5-7-25(8-6-24)15-10-26-11-15/h1-4,9,12,15H,5-8,10-11H2,(H,21,22,23).
What are the key properties of 4-chloro-6-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidine?
4-chloro-6-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 369.86 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 118537783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).