4-N-[1-[(4-chloro-3,5-diethoxyphenyl)methyl]piperidin-4-yl]-1-N,4-N-di(pyrimidin-2-yl)piperidine-1,4-diamine

C29H39ClN8O2 — CID 68966909

IUPAC4-N-[1-[(4-chloro-3,5-diethoxyphenyl)methyl]piperidin-4-yl]-1-N,4-N-di(pyrimidin-2-yl)piperidine-1,4-diamine
SMILESCCOc1cc(CN2CCC(N(c3ncccn3)C3CCN(Nc4ncccn4)CC3)CC2)cc(OCC)c1Cl
InChIInChI=1S/C29H39ClN8O2/c1-3-39-25-19-22(20-26(27(25)30)40-4-2)21-36-15-7-23(8-16-36)38(29-33-13-6-14-34-29)24-9-17-37(18-10-24)35-28-31-11-5-12-32-28/h5-6,11-14,19-20,23-24H,3-4,7-10,15-18,21H2,1-2H3,(H,31,32,35)
InChIKeyCLLPAFIDLOATGN-UHFFFAOYSA-N
MW567.14 g/mol
LogP4.68
Rot. Bonds11

About 4-N-[1-[(4-chloro-3,5-diethoxyphenyl)methyl]piperidin-4-yl]-1-N,4-N-di(pyrimidin-2-yl)piperidine-1,4-diamine

4-N-[1-[(4-chloro-3,5-diethoxyphenyl)methyl]piperidin-4-yl]-1-N,4-N-di(pyrimidin-2-yl)piperidine-1,4-diamine (PubChem CID 68966909) has the molecular formula C29H39ClN8O2 and a molecular weight of 567.14 g/mol. Its IUPAC name is 4-N-[1-[(4-chloro-3,5-diethoxyphenyl)methyl]piperidin-4-yl]-1-N,4-N-di(pyrimidin-2-yl)piperidine-1,4-diamine.

Molecular Properties

Compound Name4-N-[1-[(4-chloro-3,5-diethoxyphenyl)methyl]piperidin-4-yl]-1-N,4-N-di(pyrimidin-2-yl)piperidine-1,4-diamine
PubChem CID68966909
Molecular FormulaC29H39ClN8O2
Molecular Weight567.14 g/mol
Exact Mass566.29
IUPAC Name4-N-[1-[(4-chloro-3,5-diethoxyphenyl)methyl]piperidin-4-yl]-1-N,4-N-di(pyrimidin-2-yl)piperidine-1,4-diamine
SMILESCCOc1cc(CN2CCC(N(c3ncccn3)C3CCN(Nc4ncccn4)CC3)CC2)cc(OCC)c1Cl
InChIInChI=1S/C29H39ClN8O2/c1-3-39-25-19-22(20-26(27(25)30)40-4-2)21-36-15-7-23(8-16-36)38(29-33-13-6-14-34-29)24-9-17-37(18-10-24)35-28-31-11-5-12-32-28/h5-6,11-14,19-20,23-24H,3-4,7-10,15-18,21H2,1-2H3,(H,31,32,35)
InChIKeyCLLPAFIDLOATGN-UHFFFAOYSA-N
XLogP4.68
TPSA91.77 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.14
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-N-[1-[(4-chloro-3,5-diethoxyphenyl)methyl]piperidin-4-yl]-1-N,4-N-di(pyrimidin-2-yl)piperidine-1,4-diamine?
The IUPAC name of 4-N-[1-[(4-chloro-3,5-diethoxyphenyl)methyl]piperidin-4-yl]-1-N,4-N-di(pyrimidin-2-yl)piperidine-1,4-diamine (CID 68966909) is 4-N-[1-[(4-chloro-3,5-diethoxyphenyl)methyl]piperidin-4-yl]-1-N,4-N-di(pyrimidin-2-yl)piperidine-1,4-diamine.
What is the SMILES notation for 4-N-[1-[(4-chloro-3,5-diethoxyphenyl)methyl]piperidin-4-yl]-1-N,4-N-di(pyrimidin-2-yl)piperidine-1,4-diamine?
The canonical SMILES for 4-N-[1-[(4-chloro-3,5-diethoxyphenyl)methyl]piperidin-4-yl]-1-N,4-N-di(pyrimidin-2-yl)piperidine-1,4-diamine is CCOc1cc(CN2CCC(N(c3ncccn3)C3CCN(Nc4ncccn4)CC3)CC2)cc(OCC)c1Cl.
What is the InChIKey of 4-N-[1-[(4-chloro-3,5-diethoxyphenyl)methyl]piperidin-4-yl]-1-N,4-N-di(pyrimidin-2-yl)piperidine-1,4-diamine?
The InChIKey is CLLPAFIDLOATGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39ClN8O2/c1-3-39-25-19-22(20-26(27(25)30)40-4-2)21-36-15-7-23(8-16-36)38(29-33-13-6-14-34-29)24-9-17-37(18-10-24)35-28-31-11-5-12-32-28/h5-6,11-14,19-20,23-24H,3-4,7-10,15-18,21H2,1-2H3,(H,31,32,35).
What are the key properties of 4-N-[1-[(4-chloro-3,5-diethoxyphenyl)methyl]piperidin-4-yl]-1-N,4-N-di(pyrimidin-2-yl)piperidine-1,4-diamine?
4-N-[1-[(4-chloro-3,5-diethoxyphenyl)methyl]piperidin-4-yl]-1-N,4-N-di(pyrimidin-2-yl)piperidine-1,4-diamine has a molecular weight of 567.14 g/mol, XLogP of 4.68, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[1-[(4-chloro-3,5-diethoxyphenyl)methyl]piperidin-4-yl]-1-N,4-N-di(pyrimidin-2-yl)piperidine-1,4-diamine is sourced from PubChem (CID 68966909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).