azetidin-1-yl-[1-[4-[[5-[1-[1-[4-(pyrimidin-4-ylmethyl)piperazine-1-carbonyl]pyrazole-4-carbonyl]azetidin-2-yl]-1,3-thiazol-2-yl]methyl]piperazine-1-carbonyl]pyrazol-4-yl]methanone

C33H39N13O4S — CID 123862751

IUPACazetidin-1-yl-[1-[4-[[5-[1-[1-[4-(pyrimidin-4-ylmethyl)piperazine-1-carbonyl]pyrazole-4-carbonyl]azetidin-2-yl]-1,3-thiazol-2-yl]methyl]piperazine-1-carbonyl]pyrazol-4-yl]methanone
SMILESO=C(c1cnn(C(=O)N2CCN(Cc3ncc(C4CCN4C(=O)c4cnn(C(=O)N5CCN(Cc6ccncn6)CC5)c4)s3)CC2)c1)N1CCC1
InChIInChI=1S/C33H39N13O4S/c47-30(41-5-1-6-41)24-16-37-45(19-24)32(49)43-14-10-40(11-15-43)22-29-35-18-28(51-29)27-3-7-44(27)31(48)25-17-38-46(20-25)33(50)42-12-8-39(9-13-42)21-26-2-4-34-23-36-26/h2,4,16-20,23,27H,1,3,5-15,21-22H2
InChIKeyXIYZPRVLAUUBFE-UHFFFAOYSA-N
MW713.83 g/mol
LogP1.33
Rot. Bonds7

About azetidin-1-yl-[1-[4-[[5-[1-[1-[4-(pyrimidin-4-ylmethyl)piperazine-1-carbonyl]pyrazole-4-carbonyl]azetidin-2-yl]-1,3-thiazol-2-yl]methyl]piperazine-1-carbonyl]pyrazol-4-yl]methanone

azetidin-1-yl-[1-[4-[[5-[1-[1-[4-(pyrimidin-4-ylmethyl)piperazine-1-carbonyl]pyrazole-4-carbonyl]azetidin-2-yl]-1,3-thiazol-2-yl]methyl]piperazine-1-carbonyl]pyrazol-4-yl]methanone (PubChem CID 123862751) has the molecular formula C33H39N13O4S and a molecular weight of 713.83 g/mol. Its IUPAC name is azetidin-1-yl-[1-[4-[[5-[1-[1-[4-(pyrimidin-4-ylmethyl)piperazine-1-carbonyl]pyrazole-4-carbonyl]azetidin-2-yl]-1,3-thiazol-2-yl]methyl]piperazine-1-carbonyl]pyrazol-4-yl]methanone.

Molecular Properties

Compound Nameazetidin-1-yl-[1-[4-[[5-[1-[1-[4-(pyrimidin-4-ylmethyl)piperazine-1-carbonyl]pyrazole-4-carbonyl]azetidin-2-yl]-1,3-thiazol-2-yl]methyl]piperazine-1-carbonyl]pyrazol-4-yl]methanone
PubChem CID123862751
Molecular FormulaC33H39N13O4S
Molecular Weight713.83 g/mol
Exact Mass713.30
IUPAC Nameazetidin-1-yl-[1-[4-[[5-[1-[1-[4-(pyrimidin-4-ylmethyl)piperazine-1-carbonyl]pyrazole-4-carbonyl]azetidin-2-yl]-1,3-thiazol-2-yl]methyl]piperazine-1-carbonyl]pyrazol-4-yl]methanone
SMILESO=C(c1cnn(C(=O)N2CCN(Cc3ncc(C4CCN4C(=O)c4cnn(C(=O)N5CCN(Cc6ccncn6)CC5)c4)s3)CC2)c1)N1CCC1
InChIInChI=1S/C33H39N13O4S/c47-30(41-5-1-6-41)24-16-37-45(19-24)32(49)43-14-10-40(11-15-43)22-29-35-18-28(51-29)27-3-7-44(27)31(48)25-17-38-46(20-25)33(50)42-12-8-39(9-13-42)21-26-2-4-34-23-36-26/h2,4,16-20,23,27H,1,3,5-15,21-22H2
InChIKeyXIYZPRVLAUUBFE-UHFFFAOYSA-N
XLogP1.33
TPSA162.03 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.83
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Analyze azetidin-1-yl-[1-[4-[[5-[1-[1-[4-(pyrimidin-4-ylmethyl)piperazine-1-carbonyl]pyrazole-4-carbonyl]azetidin-2-yl]-1,3-thiazol-2-yl]methyl]piperazine-1-carbonyl]pyrazol-4-yl]methanone with MolForge

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Launch Full Analysis

Related Compounds

morpholin-4-yl-[1-[4-(pyrimidin-4-ylmethyl)piperazine-1-carbonyl]pyrazol-4-yl]methanone
CID 118526844
azetidin-1-yl-[1-[4-(pyrimidin-5-ylmethyl)piperazine-1-carbonyl]pyrazol-4-yl]methanone
CID 118526425
morpholin-4-yl-[1-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]pyrazol-4-yl]methanone
CID 118526485
N-ethyl-N-methyl-1-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]pyrazole-4-carboxamide
CID 123191297
(1-methylpyrazol-4-yl)-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 35383078
[1-[4-[(2-methyl-4-phenylphenyl)methyl]piperazine-1-carbonyl]pyrazol-4-yl]-morpholin-4-ylmethanone
CID 118526544
(1-methylpyrazol-4-yl)-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]methanone
CID 95845824
2-[1-(pyrimidin-4-ylmethyl)piperidin-4-yl]acetic acid
CID 79605634
[4-(pyridin-2-ylmethyl)-1,4-diazepan-1-yl]-(4-pyrimidin-2-ylphenyl)methanone
CID 119066976
2-[4-(morpholine-4-carbonyl)pyrazol-1-yl]-2-[4-(pyrimidin-5-ylmethyl)piperazin-1-yl]ethenone
CID 123301378
(1-benzylpyrazol-4-yl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 9226790
(2-methylsulfanylpyrimidin-5-yl)-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 91792759

Frequently Asked Questions

What is the IUPAC name of azetidin-1-yl-[1-[4-[[5-[1-[1-[4-(pyrimidin-4-ylmethyl)piperazine-1-carbonyl]pyrazole-4-carbonyl]azetidin-2-yl]-1,3-thiazol-2-yl]methyl]piperazine-1-carbonyl]pyrazol-4-yl]methanone?
The IUPAC name of azetidin-1-yl-[1-[4-[[5-[1-[1-[4-(pyrimidin-4-ylmethyl)piperazine-1-carbonyl]pyrazole-4-carbonyl]azetidin-2-yl]-1,3-thiazol-2-yl]methyl]piperazine-1-carbonyl]pyrazol-4-yl]methanone (CID 123862751) is azetidin-1-yl-[1-[4-[[5-[1-[1-[4-(pyrimidin-4-ylmethyl)piperazine-1-carbonyl]pyrazole-4-carbonyl]azetidin-2-yl]-1,3-thiazol-2-yl]methyl]piperazine-1-carbonyl]pyrazol-4-yl]methanone.
What is the SMILES notation for azetidin-1-yl-[1-[4-[[5-[1-[1-[4-(pyrimidin-4-ylmethyl)piperazine-1-carbonyl]pyrazole-4-carbonyl]azetidin-2-yl]-1,3-thiazol-2-yl]methyl]piperazine-1-carbonyl]pyrazol-4-yl]methanone?
The canonical SMILES for azetidin-1-yl-[1-[4-[[5-[1-[1-[4-(pyrimidin-4-ylmethyl)piperazine-1-carbonyl]pyrazole-4-carbonyl]azetidin-2-yl]-1,3-thiazol-2-yl]methyl]piperazine-1-carbonyl]pyrazol-4-yl]methanone is O=C(c1cnn(C(=O)N2CCN(Cc3ncc(C4CCN4C(=O)c4cnn(C(=O)N5CCN(Cc6ccncn6)CC5)c4)s3)CC2)c1)N1CCC1.
What is the InChIKey of azetidin-1-yl-[1-[4-[[5-[1-[1-[4-(pyrimidin-4-ylmethyl)piperazine-1-carbonyl]pyrazole-4-carbonyl]azetidin-2-yl]-1,3-thiazol-2-yl]methyl]piperazine-1-carbonyl]pyrazol-4-yl]methanone?
The InChIKey is XIYZPRVLAUUBFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N13O4S/c47-30(41-5-1-6-41)24-16-37-45(19-24)32(49)43-14-10-40(11-15-43)22-29-35-18-28(51-29)27-3-7-44(27)31(48)25-17-38-46(20-25)33(50)42-12-8-39(9-13-42)21-26-2-4-34-23-36-26/h2,4,16-20,23,27H,1,3,5-15,21-22H2.
What are the key properties of azetidin-1-yl-[1-[4-[[5-[1-[1-[4-(pyrimidin-4-ylmethyl)piperazine-1-carbonyl]pyrazole-4-carbonyl]azetidin-2-yl]-1,3-thiazol-2-yl]methyl]piperazine-1-carbonyl]pyrazol-4-yl]methanone?
azetidin-1-yl-[1-[4-[[5-[1-[1-[4-(pyrimidin-4-ylmethyl)piperazine-1-carbonyl]pyrazole-4-carbonyl]azetidin-2-yl]-1,3-thiazol-2-yl]methyl]piperazine-1-carbonyl]pyrazol-4-yl]methanone has a molecular weight of 713.83 g/mol, XLogP of 1.33, 7 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for azetidin-1-yl-[1-[4-[[5-[1-[1-[4-(pyrimidin-4-ylmethyl)piperazine-1-carbonyl]pyrazole-4-carbonyl]azetidin-2-yl]-1,3-thiazol-2-yl]methyl]piperazine-1-carbonyl]pyrazol-4-yl]methanone is sourced from PubChem (CID 123862751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).