4-[(4-chlorophenyl)methoxymethyl]piperidin-4-amine;4-[(4-chlorophenyl)methoxymethyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine;dihydrochloride

C32H43Cl4N7O2 — CID 158285606

IUPAC4-[(4-chlorophenyl)methoxymethyl]piperidin-4-amine;4-[(4-chlorophenyl)methoxymethyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine;dihydrochloride
SMILESCl.Cl.NC1(COCc2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1.NC1(COCc2ccc(Cl)cc2)CCNCC1
InChIInChI=1S/C19H22ClN5O.C13H19ClN2O.2ClH/c20-15-3-1-14(2-4-15)11-26-12-19(21)6-9-25(10-7-19)18-16-5-8-22-17(16)23-13-24-18;14-12-3-1-11(2-4-12)9-17-10-13(15)5-7-16-8-6-13;;/h1-5,8,13H,6-7,9-12,21H2,(H,22,23,24);1-4,16H,5-10,15H2;2*1H
InChIKeyFZFNRGFNDLCEDH-UHFFFAOYSA-N
MW699.56 g/mol
LogP5.91
Rot. Bonds9

About 4-[(4-chlorophenyl)methoxymethyl]piperidin-4-amine;4-[(4-chlorophenyl)methoxymethyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine;dihydrochloride

4-[(4-chlorophenyl)methoxymethyl]piperidin-4-amine;4-[(4-chlorophenyl)methoxymethyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine;dihydrochloride (PubChem CID 158285606) has the molecular formula C32H43Cl4N7O2 and a molecular weight of 699.56 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methoxymethyl]piperidin-4-amine;4-[(4-chlorophenyl)methoxymethyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine;dihydrochloride.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methoxymethyl]piperidin-4-amine;4-[(4-chlorophenyl)methoxymethyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine;dihydrochloride
PubChem CID158285606
Molecular FormulaC32H43Cl4N7O2
Molecular Weight699.56 g/mol
Exact Mass697.22
IUPAC Name4-[(4-chlorophenyl)methoxymethyl]piperidin-4-amine;4-[(4-chlorophenyl)methoxymethyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine;dihydrochloride
SMILESCl.Cl.NC1(COCc2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1.NC1(COCc2ccc(Cl)cc2)CCNCC1
InChIInChI=1S/C19H22ClN5O.C13H19ClN2O.2ClH/c20-15-3-1-14(2-4-15)11-26-12-19(21)6-9-25(10-7-19)18-16-5-8-22-17(16)23-13-24-18;14-12-3-1-11(2-4-12)9-17-10-13(15)5-7-16-8-6-13;;/h1-5,8,13H,6-7,9-12,21H2,(H,22,23,24);1-4,16H,5-10,15H2;2*1H
InChIKeyFZFNRGFNDLCEDH-UHFFFAOYSA-N
XLogP5.91
TPSA127.34 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.56
LogP ≤ 55.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)methoxymethyl]piperidin-4-amine;4-[(4-chlorophenyl)methoxymethyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine;dihydrochloride?
The IUPAC name of 4-[(4-chlorophenyl)methoxymethyl]piperidin-4-amine;4-[(4-chlorophenyl)methoxymethyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine;dihydrochloride (CID 158285606) is 4-[(4-chlorophenyl)methoxymethyl]piperidin-4-amine;4-[(4-chlorophenyl)methoxymethyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine;dihydrochloride.
What is the SMILES notation for 4-[(4-chlorophenyl)methoxymethyl]piperidin-4-amine;4-[(4-chlorophenyl)methoxymethyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine;dihydrochloride?
The canonical SMILES for 4-[(4-chlorophenyl)methoxymethyl]piperidin-4-amine;4-[(4-chlorophenyl)methoxymethyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine;dihydrochloride is Cl.Cl.NC1(COCc2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1.NC1(COCc2ccc(Cl)cc2)CCNCC1.
What is the InChIKey of 4-[(4-chlorophenyl)methoxymethyl]piperidin-4-amine;4-[(4-chlorophenyl)methoxymethyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine;dihydrochloride?
The InChIKey is FZFNRGFNDLCEDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN5O.C13H19ClN2O.2ClH/c20-15-3-1-14(2-4-15)11-26-12-19(21)6-9-25(10-7-19)18-16-5-8-22-17(16)23-13-24-18;14-12-3-1-11(2-4-12)9-17-10-13(15)5-7-16-8-6-13;;/h1-5,8,13H,6-7,9-12,21H2,(H,22,23,24);1-4,16H,5-10,15H2;2*1H.
What are the key properties of 4-[(4-chlorophenyl)methoxymethyl]piperidin-4-amine;4-[(4-chlorophenyl)methoxymethyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine;dihydrochloride?
4-[(4-chlorophenyl)methoxymethyl]piperidin-4-amine;4-[(4-chlorophenyl)methoxymethyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine;dihydrochloride has a molecular weight of 699.56 g/mol, XLogP of 5.91, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)methoxymethyl]piperidin-4-amine;4-[(4-chlorophenyl)methoxymethyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine;dihydrochloride is sourced from PubChem (CID 158285606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).