(6-chloro-3-pyridinyl)-[4-[(2,4-diaminoquinazolin-5-yl)oxymethyl]piperidin-1-yl]methanone

C20H21ClN6O2 — CID 123782065

IUPAC(6-chloro-3-pyridinyl)-[4-[(2,4-diaminoquinazolin-5-yl)oxymethyl]piperidin-1-yl]methanone
SMILESNc1nc(N)c2c(OCC3CCN(C(=O)c4ccc(Cl)nc4)CC3)cccc2n1
InChIInChI=1S/C20H21ClN6O2/c21-16-5-4-13(10-24-16)19(28)27-8-6-12(7-9-27)11-29-15-3-1-2-14-17(15)18(22)26-20(23)25-14/h1-5,10,12H,6-9,11H2,(H4,22,23,25,26)
InChIKeyNHBPJAABAQVJMO-UHFFFAOYSA-N
MW412.88 g/mol
LogP2.77
Rot. Bonds4

About (6-chloro-3-pyridinyl)-[4-[(2,4-diaminoquinazolin-5-yl)oxymethyl]piperidin-1-yl]methanone

(6-chloro-3-pyridinyl)-[4-[(2,4-diaminoquinazolin-5-yl)oxymethyl]piperidin-1-yl]methanone (PubChem CID 123782065) has the molecular formula C20H21ClN6O2 and a molecular weight of 412.88 g/mol. Its IUPAC name is (6-chloro-3-pyridinyl)-[4-[(2,4-diaminoquinazolin-5-yl)oxymethyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(6-chloro-3-pyridinyl)-[4-[(2,4-diaminoquinazolin-5-yl)oxymethyl]piperidin-1-yl]methanone
PubChem CID123782065
Molecular FormulaC20H21ClN6O2
Molecular Weight412.88 g/mol
Exact Mass412.14
IUPAC Name(6-chloro-3-pyridinyl)-[4-[(2,4-diaminoquinazolin-5-yl)oxymethyl]piperidin-1-yl]methanone
SMILESNc1nc(N)c2c(OCC3CCN(C(=O)c4ccc(Cl)nc4)CC3)cccc2n1
InChIInChI=1S/C20H21ClN6O2/c21-16-5-4-13(10-24-16)19(28)27-8-6-12(7-9-27)11-29-15-3-1-2-14-17(15)18(22)26-20(23)25-14/h1-5,10,12H,6-9,11H2,(H4,22,23,25,26)
InChIKeyNHBPJAABAQVJMO-UHFFFAOYSA-N
XLogP2.77
TPSA120.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.88
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (6-chloro-3-pyridinyl)-[4-[(2,4-diaminoquinazolin-5-yl)oxymethyl]piperidin-1-yl]methanone with MolForge

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Related Compounds

[4-[(2,4-diaminoquinazolin-5-yl)oxymethyl]piperidin-1-yl]-(4-methoxyphenyl)methanone
CID 67302160
[4-[(2,4-diaminoquinazolin-5-yl)oxymethyl]piperidin-1-yl]-(2-methylphenyl)methanone
CID 25002416
1-[4-[(2,4-diaminoquinazolin-5-yl)oxymethyl]piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 67302115
tert-butyl 4-[(2,4-diaminoquinazolin-5-yl)oxymethyl]piperidine-1-carboxylate
CID 66924145
1-[4-[(2,4-diaminoquinazolin-5-yl)oxymethyl]piperidin-1-yl]-2-ethylbutan-1-one
CID 67301583
[4-[(2,4-diaminoquinazolin-5-yl)oxymethyl]piperidin-1-yl]-[2-fluoro-3-(trifluoromethyl)phenyl]methanone
CID 67302117
5-[[4-[(2-chlorophenyl)methyl]cyclohexyl]methoxy]quinazoline-2,4-diamine
CID 25003846
5-[[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]methoxy]quinazoline-2,4-diamine
CID 25002763
5-[[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]methoxy]quinazoline-2,4-diamine
CID 25007785
5-[[1-(piperidin-4-ylmethyl)piperidin-4-yl]methoxy]quinazoline-2,4-diamine
CID 50997768
2-[1-(6-chloropyridine-3-carbonyl)piperidin-4-yl]acetamide
CID 47290627
5-[[1-[(2,5-difluorophenyl)methyl]piperidin-4-yl]methoxy]quinazoline-2,4-diamine
CID 67301832

Frequently Asked Questions

What is the IUPAC name of (6-chloro-3-pyridinyl)-[4-[(2,4-diaminoquinazolin-5-yl)oxymethyl]piperidin-1-yl]methanone?
The IUPAC name of (6-chloro-3-pyridinyl)-[4-[(2,4-diaminoquinazolin-5-yl)oxymethyl]piperidin-1-yl]methanone (CID 123782065) is (6-chloro-3-pyridinyl)-[4-[(2,4-diaminoquinazolin-5-yl)oxymethyl]piperidin-1-yl]methanone.
What is the SMILES notation for (6-chloro-3-pyridinyl)-[4-[(2,4-diaminoquinazolin-5-yl)oxymethyl]piperidin-1-yl]methanone?
The canonical SMILES for (6-chloro-3-pyridinyl)-[4-[(2,4-diaminoquinazolin-5-yl)oxymethyl]piperidin-1-yl]methanone is Nc1nc(N)c2c(OCC3CCN(C(=O)c4ccc(Cl)nc4)CC3)cccc2n1.
What is the InChIKey of (6-chloro-3-pyridinyl)-[4-[(2,4-diaminoquinazolin-5-yl)oxymethyl]piperidin-1-yl]methanone?
The InChIKey is NHBPJAABAQVJMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN6O2/c21-16-5-4-13(10-24-16)19(28)27-8-6-12(7-9-27)11-29-15-3-1-2-14-17(15)18(22)26-20(23)25-14/h1-5,10,12H,6-9,11H2,(H4,22,23,25,26).
What are the key properties of (6-chloro-3-pyridinyl)-[4-[(2,4-diaminoquinazolin-5-yl)oxymethyl]piperidin-1-yl]methanone?
(6-chloro-3-pyridinyl)-[4-[(2,4-diaminoquinazolin-5-yl)oxymethyl]piperidin-1-yl]methanone has a molecular weight of 412.88 g/mol, XLogP of 2.77, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-3-pyridinyl)-[4-[(2,4-diaminoquinazolin-5-yl)oxymethyl]piperidin-1-yl]methanone is sourced from PubChem (CID 123782065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).