N-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propyl]-4-pyridin-3-ylpyrimidin-2-amine

C23H25Cl2N5O — CID 22322322

IUPACN-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propyl]-4-pyridin-3-ylpyrimidin-2-amine
SMILESClc1ccc(OC2CCN(CCCNc3nccc(-c4cccnc4)n3)CC2)cc1Cl
InChIInChI=1S/C23H25Cl2N5O/c24-20-5-4-19(15-21(20)25)31-18-7-13-30(14-8-18)12-2-10-27-23-28-11-6-22(29-23)17-3-1-9-26-16-17/h1,3-6,9,11,15-16,18H,2,7-8,10,12-14H2,(H,27,28,29)
InChIKeyNQSGHKUNRWAANG-UHFFFAOYSA-N
MW458.39 g/mol
LogP5.19
Rot. Bonds8

About N-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propyl]-4-pyridin-3-ylpyrimidin-2-amine

N-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propyl]-4-pyridin-3-ylpyrimidin-2-amine (PubChem CID 22322322) has the molecular formula C23H25Cl2N5O and a molecular weight of 458.39 g/mol. Its IUPAC name is N-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propyl]-4-pyridin-3-ylpyrimidin-2-amine.

Molecular Properties

Compound NameN-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propyl]-4-pyridin-3-ylpyrimidin-2-amine
PubChem CID22322322
Molecular FormulaC23H25Cl2N5O
Molecular Weight458.39 g/mol
Exact Mass457.14
IUPAC NameN-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propyl]-4-pyridin-3-ylpyrimidin-2-amine
SMILESClc1ccc(OC2CCN(CCCNc3nccc(-c4cccnc4)n3)CC2)cc1Cl
InChIInChI=1S/C23H25Cl2N5O/c24-20-5-4-19(15-21(20)25)31-18-7-13-30(14-8-18)12-2-10-27-23-28-11-6-22(29-23)17-3-1-9-26-16-17/h1,3-6,9,11,15-16,18H,2,7-8,10,12-14H2,(H,27,28,29)
InChIKeyNQSGHKUNRWAANG-UHFFFAOYSA-N
XLogP5.19
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.39
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propyl]-2,6-dimethoxypyrimidin-4-amine
CID 22322257
N-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propyl]-6-methyl-2-methylsulfanylpyrimidin-4-amine
CID 22322275
2-[4-(3,4-dichlorophenoxy)piperidin-1-yl]ethanesulfonyl chloride
CID 87826645
1-[2-[(4-pyridin-3-ylpyrimidin-2-yl)amino]ethyl]imidazolidin-2-one
CID 72894729
N-[2-[4-(3,4-dichlorophenoxy)piperidin-1-yl]ethyl]naphthalene-2-carboxamide
CID 22322216
but-2-enedioic acid;2-[3-[4-(4-fluorophenoxy)piperidin-1-yl]propylamino]pyrimidine-4-carboxamide
CID 67876937
N-[2-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propylamino]-2-oxo-1-phenylethyl]ethanimidate
CID 142274561
(E)-N-[2-[4-(3,4-dichlorophenoxy)piperidin-1-yl]ethyl]-3-phenylprop-2-en-1-amine
CID 141026984
4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)-N-(3-piperidin-4-yloxyphenyl)pyrimidin-2-amine
CID 146222644
N-[2-[4-(3,4-dichlorophenoxy)piperidin-1-yl]ethyl]-2-(trifluoromethyl)-1,6-naphthyridine-3-carboxamide
CID 10164630
2-[2-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propylamino]-2-oxoethanimidoyl]benzamide
CID 142274584
N-[3-[(3S)-3-pyridin-3-yloxypyrrolidin-1-yl]propyl]ethanesulfonamide
CID 97058706

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propyl]-4-pyridin-3-ylpyrimidin-2-amine?
The IUPAC name of N-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propyl]-4-pyridin-3-ylpyrimidin-2-amine (CID 22322322) is N-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propyl]-4-pyridin-3-ylpyrimidin-2-amine.
What is the SMILES notation for N-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propyl]-4-pyridin-3-ylpyrimidin-2-amine?
The canonical SMILES for N-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propyl]-4-pyridin-3-ylpyrimidin-2-amine is Clc1ccc(OC2CCN(CCCNc3nccc(-c4cccnc4)n3)CC2)cc1Cl.
What is the InChIKey of N-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propyl]-4-pyridin-3-ylpyrimidin-2-amine?
The InChIKey is NQSGHKUNRWAANG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Cl2N5O/c24-20-5-4-19(15-21(20)25)31-18-7-13-30(14-8-18)12-2-10-27-23-28-11-6-22(29-23)17-3-1-9-26-16-17/h1,3-6,9,11,15-16,18H,2,7-8,10,12-14H2,(H,27,28,29).
What are the key properties of N-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propyl]-4-pyridin-3-ylpyrimidin-2-amine?
N-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propyl]-4-pyridin-3-ylpyrimidin-2-amine has a molecular weight of 458.39 g/mol, XLogP of 5.19, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propyl]-4-pyridin-3-ylpyrimidin-2-amine is sourced from PubChem (CID 22322322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).