[6-chloro-4-[[1-[2-(dimethylamino)ethyl]piperidin-4-yl]amino]-3-pyridinyl]-cyclopropylmethanone

C18H27ClN4O — CID 167425503

IUPAC[6-chloro-4-[[1-[2-(dimethylamino)ethyl]piperidin-4-yl]amino]-3-pyridinyl]-cyclopropylmethanone
SMILESCN(C)CCN1CCC(Nc2cc(Cl)ncc2C(=O)C2CC2)CC1
InChIInChI=1S/C18H27ClN4O/c1-22(2)9-10-23-7-5-14(6-8-23)21-16-11-17(19)20-12-15(16)18(24)13-3-4-13/h11-14H,3-10H2,1-2H3,(H,20,21)
InChIKeyIRAYTHMYRRSWAS-UHFFFAOYSA-N
MW350.89 g/mol
LogP2.77
Rot. Bonds7

About [6-chloro-4-[[1-[2-(dimethylamino)ethyl]piperidin-4-yl]amino]-3-pyridinyl]-cyclopropylmethanone

[6-chloro-4-[[1-[2-(dimethylamino)ethyl]piperidin-4-yl]amino]-3-pyridinyl]-cyclopropylmethanone (PubChem CID 167425503) has the molecular formula C18H27ClN4O and a molecular weight of 350.89 g/mol. Its IUPAC name is [6-chloro-4-[[1-[2-(dimethylamino)ethyl]piperidin-4-yl]amino]-3-pyridinyl]-cyclopropylmethanone.

Molecular Properties

Compound Name[6-chloro-4-[[1-[2-(dimethylamino)ethyl]piperidin-4-yl]amino]-3-pyridinyl]-cyclopropylmethanone
PubChem CID167425503
Molecular FormulaC18H27ClN4O
Molecular Weight350.89 g/mol
Exact Mass350.19
IUPAC Name[6-chloro-4-[[1-[2-(dimethylamino)ethyl]piperidin-4-yl]amino]-3-pyridinyl]-cyclopropylmethanone
SMILESCN(C)CCN1CCC(Nc2cc(Cl)ncc2C(=O)C2CC2)CC1
InChIInChI=1S/C18H27ClN4O/c1-22(2)9-10-23-7-5-14(6-8-23)21-16-11-17(19)20-12-15(16)18(24)13-3-4-13/h11-14H,3-10H2,1-2H3,(H,20,21)
InChIKeyIRAYTHMYRRSWAS-UHFFFAOYSA-N
XLogP2.77
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.89
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-chloro-4-[[1-[2-(dimethylamino)ethyl]piperidin-4-yl]amino]-3-pyridinyl]-cyclopropylmethanone?
The IUPAC name of [6-chloro-4-[[1-[2-(dimethylamino)ethyl]piperidin-4-yl]amino]-3-pyridinyl]-cyclopropylmethanone (CID 167425503) is [6-chloro-4-[[1-[2-(dimethylamino)ethyl]piperidin-4-yl]amino]-3-pyridinyl]-cyclopropylmethanone.
What is the SMILES notation for [6-chloro-4-[[1-[2-(dimethylamino)ethyl]piperidin-4-yl]amino]-3-pyridinyl]-cyclopropylmethanone?
The canonical SMILES for [6-chloro-4-[[1-[2-(dimethylamino)ethyl]piperidin-4-yl]amino]-3-pyridinyl]-cyclopropylmethanone is CN(C)CCN1CCC(Nc2cc(Cl)ncc2C(=O)C2CC2)CC1.
What is the InChIKey of [6-chloro-4-[[1-[2-(dimethylamino)ethyl]piperidin-4-yl]amino]-3-pyridinyl]-cyclopropylmethanone?
The InChIKey is IRAYTHMYRRSWAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClN4O/c1-22(2)9-10-23-7-5-14(6-8-23)21-16-11-17(19)20-12-15(16)18(24)13-3-4-13/h11-14H,3-10H2,1-2H3,(H,20,21).
What are the key properties of [6-chloro-4-[[1-[2-(dimethylamino)ethyl]piperidin-4-yl]amino]-3-pyridinyl]-cyclopropylmethanone?
[6-chloro-4-[[1-[2-(dimethylamino)ethyl]piperidin-4-yl]amino]-3-pyridinyl]-cyclopropylmethanone has a molecular weight of 350.89 g/mol, XLogP of 2.77, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-chloro-4-[[1-[2-(dimethylamino)ethyl]piperidin-4-yl]amino]-3-pyridinyl]-cyclopropylmethanone is sourced from PubChem (CID 167425503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).