6-[4-[2-(azetidin-1-yl)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]piperazin-1-yl]-5-(6-piperazin-1-yl-3-pyridinyl)pyrimidin-4-amine

C32H43N9 — CID 89446794

IUPAC6-[4-[2-(azetidin-1-yl)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]piperazin-1-yl]-5-(6-piperazin-1-yl-3-pyridinyl)pyrimidin-4-amine
SMILESNc1ncnc(N2CCN(C(CN3CCC3)c3ccc4c(c3)CCCC4)CC2)c1-c1ccc(N2CCNCC2)nc1
InChIInChI=1S/C32H43N9/c33-31-30(27-8-9-29(35-21-27)40-14-10-34-11-15-40)32(37-23-36-31)41-18-16-39(17-19-41)28(22-38-12-3-13-38)26-7-6-24-4-1-2-5-25(24)20-26/h6-9,20-21,23,28,34H,1-5,10-19,22H2,(H2,33,36,37)
InChIKeyJXBMYCSYZAIJTH-UHFFFAOYSA-N
MW553.76 g/mol
LogP2.98
Rot. Bonds7

About 6-[4-[2-(azetidin-1-yl)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]piperazin-1-yl]-5-(6-piperazin-1-yl-3-pyridinyl)pyrimidin-4-amine

6-[4-[2-(azetidin-1-yl)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]piperazin-1-yl]-5-(6-piperazin-1-yl-3-pyridinyl)pyrimidin-4-amine (PubChem CID 89446794) has the molecular formula C32H43N9 and a molecular weight of 553.76 g/mol. Its IUPAC name is 6-[4-[2-(azetidin-1-yl)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]piperazin-1-yl]-5-(6-piperazin-1-yl-3-pyridinyl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-[4-[2-(azetidin-1-yl)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]piperazin-1-yl]-5-(6-piperazin-1-yl-3-pyridinyl)pyrimidin-4-amine
PubChem CID89446794
Molecular FormulaC32H43N9
Molecular Weight553.76 g/mol
Exact Mass553.36
IUPAC Name6-[4-[2-(azetidin-1-yl)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]piperazin-1-yl]-5-(6-piperazin-1-yl-3-pyridinyl)pyrimidin-4-amine
SMILESNc1ncnc(N2CCN(C(CN3CCC3)c3ccc4c(c3)CCCC4)CC2)c1-c1ccc(N2CCNCC2)nc1
InChIInChI=1S/C32H43N9/c33-31-30(27-8-9-29(35-21-27)40-14-10-34-11-15-40)32(37-23-36-31)41-18-16-39(17-19-41)28(22-38-12-3-13-38)26-7-6-24-4-1-2-5-25(24)20-26/h6-9,20-21,23,28,34H,1-5,10-19,22H2,(H2,33,36,37)
InChIKeyJXBMYCSYZAIJTH-UHFFFAOYSA-N
XLogP2.98
TPSA89.68 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.76
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 6-[4-[2-(azetidin-1-yl)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]piperazin-1-yl]-5-(6-piperazin-1-yl-3-pyridinyl)pyrimidin-4-amine with MolForge

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Launch Full Analysis

Related Compounds

6-[4-[2-(azetidin-1-yl)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]piperazin-1-yl]-5-(1H-pyrazol-4-yl)pyrimidin-4-amine
CID 89446803
4-[(1S)-1-[4-[6-amino-5-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]-2-(azetidin-1-yl)ethyl]benzoic acid
CID 142798816
6-[1-[4-[6-amino-5-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]-2-(azetidin-1-yl)ethyl]-3H-1,3-benzothiazol-2-one
CID 89446627
3-[(1S)-1-[4-[6-amino-5-(1H-pyrazol-4-yl)pyrimidin-4-yl]piperazin-1-yl]-2-(azetidin-1-yl)ethyl]benzonitrile;methane
CID 159965770
methyl 4-[(1S)-1-[4-[6-amino-5-(4-fluorophenyl)pyrimidin-4-yl]piperazin-1-yl]-2-(azetidin-1-yl)ethyl]benzoate
CID 89446656
6-[4-[2-amino-1-(3-fluorophenyl)ethyl]piperazin-1-yl]-5-(4-fluorophenyl)pyrimidin-4-amine
CID 71516562
1-[2-(2,3-dihydro-1H-inden-5-yl)-2-(4-methylpiperidin-1-yl)ethyl]piperazine
CID 82201857
6-[4-[1-(4-fluorophenyl)-2-piperidin-1-ylethyl]piperazin-1-yl]pyrimidin-4-amine
CID 89444922
6-[4-(2-amino-1-phenylethyl)piperazin-1-yl]-5-(4-fluorophenyl)pyrimidin-4-amine
CID 89446774
6-[4-[(1S)-2-amino-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-5-(4-fluorophenyl)pyrimidin-4-amine
CID 71516648
6-[4-[1-(3-chloro-4-fluorophenyl)-2-(methylamino)ethyl]piperazin-1-yl]-5-(4-fluorophenyl)pyrimidin-4-amine
CID 163626376
5-(6-piperazin-1-yl-3-pyridinyl)pyrimidin-2-amine
CID 141215033

Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-(azetidin-1-yl)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]piperazin-1-yl]-5-(6-piperazin-1-yl-3-pyridinyl)pyrimidin-4-amine?
The IUPAC name of 6-[4-[2-(azetidin-1-yl)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]piperazin-1-yl]-5-(6-piperazin-1-yl-3-pyridinyl)pyrimidin-4-amine (CID 89446794) is 6-[4-[2-(azetidin-1-yl)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]piperazin-1-yl]-5-(6-piperazin-1-yl-3-pyridinyl)pyrimidin-4-amine.
What is the SMILES notation for 6-[4-[2-(azetidin-1-yl)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]piperazin-1-yl]-5-(6-piperazin-1-yl-3-pyridinyl)pyrimidin-4-amine?
The canonical SMILES for 6-[4-[2-(azetidin-1-yl)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]piperazin-1-yl]-5-(6-piperazin-1-yl-3-pyridinyl)pyrimidin-4-amine is Nc1ncnc(N2CCN(C(CN3CCC3)c3ccc4c(c3)CCCC4)CC2)c1-c1ccc(N2CCNCC2)nc1.
What is the InChIKey of 6-[4-[2-(azetidin-1-yl)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]piperazin-1-yl]-5-(6-piperazin-1-yl-3-pyridinyl)pyrimidin-4-amine?
The InChIKey is JXBMYCSYZAIJTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43N9/c33-31-30(27-8-9-29(35-21-27)40-14-10-34-11-15-40)32(37-23-36-31)41-18-16-39(17-19-41)28(22-38-12-3-13-38)26-7-6-24-4-1-2-5-25(24)20-26/h6-9,20-21,23,28,34H,1-5,10-19,22H2,(H2,33,36,37).
What are the key properties of 6-[4-[2-(azetidin-1-yl)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]piperazin-1-yl]-5-(6-piperazin-1-yl-3-pyridinyl)pyrimidin-4-amine?
6-[4-[2-(azetidin-1-yl)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]piperazin-1-yl]-5-(6-piperazin-1-yl-3-pyridinyl)pyrimidin-4-amine has a molecular weight of 553.76 g/mol, XLogP of 2.98, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[2-(azetidin-1-yl)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]piperazin-1-yl]-5-(6-piperazin-1-yl-3-pyridinyl)pyrimidin-4-amine is sourced from PubChem (CID 89446794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).