2,5,6-trichloro-N-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]pyrimidin-4-amine

C24H28Cl3N5O2 — CID 87286721

IUPAC2,5,6-trichloro-N-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]pyrimidin-4-amine
SMILESCCOc1cc(CN2CCC(Nc3nc(Cl)nc(Cl)c3Cl)CC2)cc(OCC)c1-n1cccc1
InChIInChI=1S/C24H28Cl3N5O2/c1-3-33-18-13-16(14-19(34-4-2)21(18)32-9-5-6-10-32)15-31-11-7-17(8-12-31)28-23-20(25)22(26)29-24(27)30-23/h5-6,9-10,13-14,17H,3-4,7-8,11-12,15H2,1-2H3,(H,28,29,30)
InChIKeyFRFACKURJVSXQZ-UHFFFAOYSA-N
MW524.88 g/mol
LogP6.10
Rot. Bonds9

About 2,5,6-trichloro-N-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]pyrimidin-4-amine

2,5,6-trichloro-N-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]pyrimidin-4-amine (PubChem CID 87286721) has the molecular formula C24H28Cl3N5O2 and a molecular weight of 524.88 g/mol. Its IUPAC name is 2,5,6-trichloro-N-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]pyrimidin-4-amine.

Molecular Properties

Compound Name2,5,6-trichloro-N-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]pyrimidin-4-amine
PubChem CID87286721
Molecular FormulaC24H28Cl3N5O2
Molecular Weight524.88 g/mol
Exact Mass523.13
IUPAC Name2,5,6-trichloro-N-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]pyrimidin-4-amine
SMILESCCOc1cc(CN2CCC(Nc3nc(Cl)nc(Cl)c3Cl)CC2)cc(OCC)c1-n1cccc1
InChIInChI=1S/C24H28Cl3N5O2/c1-3-33-18-13-16(14-19(34-4-2)21(18)32-9-5-6-10-32)15-31-11-7-17(8-12-31)28-23-20(25)22(26)29-24(27)30-23/h5-6,9-10,13-14,17H,3-4,7-8,11-12,15H2,1-2H3,(H,28,29,30)
InChIKeyFRFACKURJVSXQZ-UHFFFAOYSA-N
XLogP6.10
TPSA64.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.88
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2,5,6-trichloro-N-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]pyrimidin-4-amine with MolForge

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Related Compounds

2-chloro-N-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-6,7-dimethoxyquinazolin-4-amine
CID 87286640
6-chloro-N-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-1,3-benzoxazol-2-amine
CID 69252693
8-chloro-N-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]quinolin-2-amine
CID 67400703
2-chloro-N-[1-[(4-chloro-3,5-diethoxyphenyl)methyl]piperidin-4-yl]-5-fluoropyrimidin-4-amine
CID 24851796
N-[1-[(4-chloro-3,5-diethoxyphenyl)methyl]piperidin-4-yl]isoquinolin-1-amine
CID 67401024
2-N-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-1,3-benzoxazole-2,5-diamine
CID 69250718
N-[1-[(4-amino-3,5-diethoxyphenyl)methyl]piperidin-4-yl]-2-chloro-5-methoxypyrimidin-4-amine
CID 87286691
N-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-4-nitro-1,3-benzoxazol-2-amine
CID 66912138
2-chloro-N-[1-[(4-chloro-3-ethoxyphenyl)methyl]piperidin-4-yl]-5-methylpyrimidin-4-amine
CID 86618536
[2-[[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazol-4-yl] hydrogen carbonate
CID 66912344
N-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]-5-nitro-1,3-benzoxazol-2-amine
CID 68698730
3-[[2-[[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]amino]-1,3-benzoxazol-5-yl]oxy]propane-1,2-diol
CID 66912188

Frequently Asked Questions

What is the IUPAC name of 2,5,6-trichloro-N-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]pyrimidin-4-amine?
The IUPAC name of 2,5,6-trichloro-N-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]pyrimidin-4-amine (CID 87286721) is 2,5,6-trichloro-N-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]pyrimidin-4-amine.
What is the SMILES notation for 2,5,6-trichloro-N-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]pyrimidin-4-amine?
The canonical SMILES for 2,5,6-trichloro-N-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]pyrimidin-4-amine is CCOc1cc(CN2CCC(Nc3nc(Cl)nc(Cl)c3Cl)CC2)cc(OCC)c1-n1cccc1.
What is the InChIKey of 2,5,6-trichloro-N-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]pyrimidin-4-amine?
The InChIKey is FRFACKURJVSXQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28Cl3N5O2/c1-3-33-18-13-16(14-19(34-4-2)21(18)32-9-5-6-10-32)15-31-11-7-17(8-12-31)28-23-20(25)22(26)29-24(27)30-23/h5-6,9-10,13-14,17H,3-4,7-8,11-12,15H2,1-2H3,(H,28,29,30).
What are the key properties of 2,5,6-trichloro-N-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]pyrimidin-4-amine?
2,5,6-trichloro-N-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]pyrimidin-4-amine has a molecular weight of 524.88 g/mol, XLogP of 6.10, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,6-trichloro-N-[1-[(3,5-diethoxy-4-pyrrol-1-ylphenyl)methyl]piperidin-4-yl]pyrimidin-4-amine is sourced from PubChem (CID 87286721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).