phenyl-[4-[1-(1-pyrimidin-2-ylindole-5-carbonyl)azetidin-3-yl]piperazin-1-yl]methanone

C27H26N6O2 — CID 66840009

IUPACphenyl-[4-[1-(1-pyrimidin-2-ylindole-5-carbonyl)azetidin-3-yl]piperazin-1-yl]methanone
SMILESO=C(c1ccccc1)N1CCN(C2CN(C(=O)c3ccc4c(ccn4-c4ncccn4)c3)C2)CC1
InChIInChI=1S/C27H26N6O2/c34-25(20-5-2-1-3-6-20)31-15-13-30(14-16-31)23-18-32(19-23)26(35)22-7-8-24-21(17-22)9-12-33(24)27-28-10-4-11-29-27/h1-12,17,23H,13-16,18-19H2
InChIKeyMSLIIZYFMUXXGE-UHFFFAOYSA-N
MW466.55 g/mol
LogP2.70
Rot. Bonds4

About phenyl-[4-[1-(1-pyrimidin-2-ylindole-5-carbonyl)azetidin-3-yl]piperazin-1-yl]methanone

phenyl-[4-[1-(1-pyrimidin-2-ylindole-5-carbonyl)azetidin-3-yl]piperazin-1-yl]methanone (PubChem CID 66840009) has the molecular formula C27H26N6O2 and a molecular weight of 466.55 g/mol. Its IUPAC name is phenyl-[4-[1-(1-pyrimidin-2-ylindole-5-carbonyl)azetidin-3-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Namephenyl-[4-[1-(1-pyrimidin-2-ylindole-5-carbonyl)azetidin-3-yl]piperazin-1-yl]methanone
PubChem CID66840009
Molecular FormulaC27H26N6O2
Molecular Weight466.55 g/mol
Exact Mass466.21
IUPAC Namephenyl-[4-[1-(1-pyrimidin-2-ylindole-5-carbonyl)azetidin-3-yl]piperazin-1-yl]methanone
SMILESO=C(c1ccccc1)N1CCN(C2CN(C(=O)c3ccc4c(ccn4-c4ncccn4)c3)C2)CC1
InChIInChI=1S/C27H26N6O2/c34-25(20-5-2-1-3-6-20)31-15-13-30(14-16-31)23-18-32(19-23)26(35)22-7-8-24-21(17-22)9-12-33(24)27-28-10-4-11-29-27/h1-12,17,23H,13-16,18-19H2
InChIKeyMSLIIZYFMUXXGE-UHFFFAOYSA-N
XLogP2.70
TPSA74.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.55
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

phenyl-[4-[1-(1-pyridin-4-ylindole-5-carbonyl)azetidin-3-yl]piperazin-1-yl]methanone
CID 66840026
(1-pyrimidin-2-ylindol-5-yl)-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone
CID 66839937
[4-[1-[1-(5-chloro-2-pyridinyl)indole-5-carbonyl]azetidin-3-yl]piperazin-1-yl]-phenylmethanone
CID 66771958
phenyl-[(3S)-3-[[1-(1-pyrimidin-2-ylindole-5-carbonyl)azetidin-3-yl]amino]pyrrolidin-1-yl]methanone
CID 56963509
4-[5-[3-(4-benzoylpiperazin-1-yl)azetidine-1-carbonyl]indol-1-yl]benzonitrile
CID 66840110
4-[1-[1-(4-fluorophenyl)indole-5-carbonyl]azetidin-3-yl]-1-pyrimidin-2-ylpiperazin-2-one
CID 66823546
[1-(6-methyl-2-pyridinyl)indol-5-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone
CID 71232053
[4-[1-(4-aminobenzoyl)azetidin-3-yl]piperazin-1-yl]-phenylmethanone
CID 59625892
[4-[1-[6-fluoro-1-(4-fluorophenyl)indole-5-carbonyl]azetidin-3-yl]piperazin-1-yl]-phenylmethanone
CID 66840299
[1-(6-methyl-3-pyridinyl)indol-5-yl]-[3-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone
CID 71231955
[1-(5-chloro-2-pyridinyl)indol-5-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone
CID 71232112
1-benzoyl-4-[1-[1-(3,4-difluorophenyl)indole-5-carbonyl]azetidin-3-yl]piperazin-2-one
CID 56947954

Frequently Asked Questions

What is the IUPAC name of phenyl-[4-[1-(1-pyrimidin-2-ylindole-5-carbonyl)azetidin-3-yl]piperazin-1-yl]methanone?
The IUPAC name of phenyl-[4-[1-(1-pyrimidin-2-ylindole-5-carbonyl)azetidin-3-yl]piperazin-1-yl]methanone (CID 66840009) is phenyl-[4-[1-(1-pyrimidin-2-ylindole-5-carbonyl)azetidin-3-yl]piperazin-1-yl]methanone.
What is the SMILES notation for phenyl-[4-[1-(1-pyrimidin-2-ylindole-5-carbonyl)azetidin-3-yl]piperazin-1-yl]methanone?
The canonical SMILES for phenyl-[4-[1-(1-pyrimidin-2-ylindole-5-carbonyl)azetidin-3-yl]piperazin-1-yl]methanone is O=C(c1ccccc1)N1CCN(C2CN(C(=O)c3ccc4c(ccn4-c4ncccn4)c3)C2)CC1.
What is the InChIKey of phenyl-[4-[1-(1-pyrimidin-2-ylindole-5-carbonyl)azetidin-3-yl]piperazin-1-yl]methanone?
The InChIKey is MSLIIZYFMUXXGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O2/c34-25(20-5-2-1-3-6-20)31-15-13-30(14-16-31)23-18-32(19-23)26(35)22-7-8-24-21(17-22)9-12-33(24)27-28-10-4-11-29-27/h1-12,17,23H,13-16,18-19H2.
What are the key properties of phenyl-[4-[1-(1-pyrimidin-2-ylindole-5-carbonyl)azetidin-3-yl]piperazin-1-yl]methanone?
phenyl-[4-[1-(1-pyrimidin-2-ylindole-5-carbonyl)azetidin-3-yl]piperazin-1-yl]methanone has a molecular weight of 466.55 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-[4-[1-(1-pyrimidin-2-ylindole-5-carbonyl)azetidin-3-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 66840009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).