2-amino-4-[4-[[6-(3-aminocyclobutyl)pyrimidin-4-yl]amino]piperidin-1-yl]-1H-pyrimidin-6-one;dihydrochloride

C17H26Cl2N8O — CID 154902433

IUPAC2-amino-4-[4-[[6-(3-aminocyclobutyl)pyrimidin-4-yl]amino]piperidin-1-yl]-1H-pyrimidin-6-one;dihydrochloride
SMILESCl.Cl.Nc1nc(N2CCC(Nc3cc(C4CC(N)C4)ncn3)CC2)cc(=O)[nH]1
InChIInChI=1S/C17H24N8O.2ClH/c18-11-5-10(6-11)13-7-14(21-9-20-13)22-12-1-3-25(4-2-12)15-8-16(26)24-17(19)23-15;;/h7-12H,1-6,18H2,(H,20,21,22)(H3,19,23,24,26);2*1H
InChIKeyZNTPOUHOTGOLRX-UHFFFAOYSA-N
MW429.36 g/mol
LogP1.27
Rot. Bonds4

About 2-amino-4-[4-[[6-(3-aminocyclobutyl)pyrimidin-4-yl]amino]piperidin-1-yl]-1H-pyrimidin-6-one;dihydrochloride

2-amino-4-[4-[[6-(3-aminocyclobutyl)pyrimidin-4-yl]amino]piperidin-1-yl]-1H-pyrimidin-6-one;dihydrochloride (PubChem CID 154902433) has the molecular formula C17H26Cl2N8O and a molecular weight of 429.36 g/mol. Its IUPAC name is 2-amino-4-[4-[[6-(3-aminocyclobutyl)pyrimidin-4-yl]amino]piperidin-1-yl]-1H-pyrimidin-6-one;dihydrochloride.

Molecular Properties

Compound Name2-amino-4-[4-[[6-(3-aminocyclobutyl)pyrimidin-4-yl]amino]piperidin-1-yl]-1H-pyrimidin-6-one;dihydrochloride
PubChem CID154902433
Molecular FormulaC17H26Cl2N8O
Molecular Weight429.36 g/mol
Exact Mass428.16
IUPAC Name2-amino-4-[4-[[6-(3-aminocyclobutyl)pyrimidin-4-yl]amino]piperidin-1-yl]-1H-pyrimidin-6-one;dihydrochloride
SMILESCl.Cl.Nc1nc(N2CCC(Nc3cc(C4CC(N)C4)ncn3)CC2)cc(=O)[nH]1
InChIInChI=1S/C17H24N8O.2ClH/c18-11-5-10(6-11)13-7-14(21-9-20-13)22-12-1-3-25(4-2-12)15-8-16(26)24-17(19)23-15;;/h7-12H,1-6,18H2,(H,20,21,22)(H3,19,23,24,26);2*1H
InChIKeyZNTPOUHOTGOLRX-UHFFFAOYSA-N
XLogP1.27
TPSA138.84 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.36
LogP ≤ 51.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[4-[[6-(3-aminocyclobutyl)pyrimidin-4-yl]amino]piperidin-1-yl]-1H-pyrimidin-6-one;dihydrochloride?
The IUPAC name of 2-amino-4-[4-[[6-(3-aminocyclobutyl)pyrimidin-4-yl]amino]piperidin-1-yl]-1H-pyrimidin-6-one;dihydrochloride (CID 154902433) is 2-amino-4-[4-[[6-(3-aminocyclobutyl)pyrimidin-4-yl]amino]piperidin-1-yl]-1H-pyrimidin-6-one;dihydrochloride.
What is the SMILES notation for 2-amino-4-[4-[[6-(3-aminocyclobutyl)pyrimidin-4-yl]amino]piperidin-1-yl]-1H-pyrimidin-6-one;dihydrochloride?
The canonical SMILES for 2-amino-4-[4-[[6-(3-aminocyclobutyl)pyrimidin-4-yl]amino]piperidin-1-yl]-1H-pyrimidin-6-one;dihydrochloride is Cl.Cl.Nc1nc(N2CCC(Nc3cc(C4CC(N)C4)ncn3)CC2)cc(=O)[nH]1.
What is the InChIKey of 2-amino-4-[4-[[6-(3-aminocyclobutyl)pyrimidin-4-yl]amino]piperidin-1-yl]-1H-pyrimidin-6-one;dihydrochloride?
The InChIKey is ZNTPOUHOTGOLRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N8O.2ClH/c18-11-5-10(6-11)13-7-14(21-9-20-13)22-12-1-3-25(4-2-12)15-8-16(26)24-17(19)23-15;;/h7-12H,1-6,18H2,(H,20,21,22)(H3,19,23,24,26);2*1H.
What are the key properties of 2-amino-4-[4-[[6-(3-aminocyclobutyl)pyrimidin-4-yl]amino]piperidin-1-yl]-1H-pyrimidin-6-one;dihydrochloride?
2-amino-4-[4-[[6-(3-aminocyclobutyl)pyrimidin-4-yl]amino]piperidin-1-yl]-1H-pyrimidin-6-one;dihydrochloride has a molecular weight of 429.36 g/mol, XLogP of 1.27, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[4-[[6-(3-aminocyclobutyl)pyrimidin-4-yl]amino]piperidin-1-yl]-1H-pyrimidin-6-one;dihydrochloride is sourced from PubChem (CID 154902433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).