(2-amino-5-bromo-3-pyridinyl)-(3-chloro-6-piperidin-1-yl-2-pyridinyl)methanone;(2-amino-5-ethenyl-3-pyridinyl)-(3-chloro-6-piperazin-1-yl-2-pyridinyl)methanone

C33H34BrCl2N9O2 — CID 159751290

IUPAC(2-amino-5-bromo-3-pyridinyl)-(3-chloro-6-piperidin-1-yl-2-pyridinyl)methanone;(2-amino-5-ethenyl-3-pyridinyl)-(3-chloro-6-piperazin-1-yl-2-pyridinyl)methanone
SMILESC=Cc1cnc(N)c(C(=O)c2nc(N3CCNCC3)ccc2Cl)c1.Nc1ncc(Br)cc1C(=O)c1nc(N2CCCCC2)ccc1Cl
InChIInChI=1S/C17H18ClN5O.C16H16BrClN4O/c1-2-11-9-12(17(19)21-10-11)16(24)15-13(18)3-4-14(22-15)23-7-5-20-6-8-23;17-10-8-11(16(19)20-9-10)15(23)14-12(18)4-5-13(21-14)22-6-2-1-3-7-22/h2-4,9-10,20H,1,5-8H2,(H2,19,21);4-5,8-9H,1-3,6-7H2,(H2,19,20)
InChIKeyNDRMKJWHSYJBPG-UHFFFAOYSA-N
MW739.51 g/mol
LogP5.69
Rot. Bonds7

About (2-amino-5-bromo-3-pyridinyl)-(3-chloro-6-piperidin-1-yl-2-pyridinyl)methanone;(2-amino-5-ethenyl-3-pyridinyl)-(3-chloro-6-piperazin-1-yl-2-pyridinyl)methanone

(2-amino-5-bromo-3-pyridinyl)-(3-chloro-6-piperidin-1-yl-2-pyridinyl)methanone;(2-amino-5-ethenyl-3-pyridinyl)-(3-chloro-6-piperazin-1-yl-2-pyridinyl)methanone (PubChem CID 159751290) has the molecular formula C33H34BrCl2N9O2 and a molecular weight of 739.51 g/mol. Its IUPAC name is (2-amino-5-bromo-3-pyridinyl)-(3-chloro-6-piperidin-1-yl-2-pyridinyl)methanone;(2-amino-5-ethenyl-3-pyridinyl)-(3-chloro-6-piperazin-1-yl-2-pyridinyl)methanone.

Molecular Properties

Compound Name(2-amino-5-bromo-3-pyridinyl)-(3-chloro-6-piperidin-1-yl-2-pyridinyl)methanone;(2-amino-5-ethenyl-3-pyridinyl)-(3-chloro-6-piperazin-1-yl-2-pyridinyl)methanone
PubChem CID159751290
Molecular FormulaC33H34BrCl2N9O2
Molecular Weight739.51 g/mol
Exact Mass737.14
IUPAC Name(2-amino-5-bromo-3-pyridinyl)-(3-chloro-6-piperidin-1-yl-2-pyridinyl)methanone;(2-amino-5-ethenyl-3-pyridinyl)-(3-chloro-6-piperazin-1-yl-2-pyridinyl)methanone
SMILESC=Cc1cnc(N)c(C(=O)c2nc(N3CCNCC3)ccc2Cl)c1.Nc1ncc(Br)cc1C(=O)c1nc(N2CCCCC2)ccc1Cl
InChIInChI=1S/C17H18ClN5O.C16H16BrClN4O/c1-2-11-9-12(17(19)21-10-11)16(24)15-13(18)3-4-14(22-15)23-7-5-20-6-8-23;17-10-8-11(16(19)20-9-10)15(23)14-12(18)4-5-13(21-14)22-6-2-1-3-7-22/h2-4,9-10,20H,1,5-8H2,(H2,19,21);4-5,8-9H,1-3,6-7H2,(H2,19,20)
InChIKeyNDRMKJWHSYJBPG-UHFFFAOYSA-N
XLogP5.69
TPSA156.25 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500739.51
LogP ≤ 55.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze (2-amino-5-bromo-3-pyridinyl)-(3-chloro-6-piperidin-1-yl-2-pyridinyl)methanone;(2-amino-5-ethenyl-3-pyridinyl)-(3-chloro-6-piperazin-1-yl-2-pyridinyl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2-amino-5-bromo-3-pyridinyl)-(3-chloro-6-piperidin-1-yl-2-pyridinyl)methanone;(2-amino-5-ethenyl-3-pyridinyl)-(3-chloro-6-piperazin-1-yl-2-pyridinyl)methanone?
The IUPAC name of (2-amino-5-bromo-3-pyridinyl)-(3-chloro-6-piperidin-1-yl-2-pyridinyl)methanone;(2-amino-5-ethenyl-3-pyridinyl)-(3-chloro-6-piperazin-1-yl-2-pyridinyl)methanone (CID 159751290) is (2-amino-5-bromo-3-pyridinyl)-(3-chloro-6-piperidin-1-yl-2-pyridinyl)methanone;(2-amino-5-ethenyl-3-pyridinyl)-(3-chloro-6-piperazin-1-yl-2-pyridinyl)methanone.
What is the SMILES notation for (2-amino-5-bromo-3-pyridinyl)-(3-chloro-6-piperidin-1-yl-2-pyridinyl)methanone;(2-amino-5-ethenyl-3-pyridinyl)-(3-chloro-6-piperazin-1-yl-2-pyridinyl)methanone?
The canonical SMILES for (2-amino-5-bromo-3-pyridinyl)-(3-chloro-6-piperidin-1-yl-2-pyridinyl)methanone;(2-amino-5-ethenyl-3-pyridinyl)-(3-chloro-6-piperazin-1-yl-2-pyridinyl)methanone is C=Cc1cnc(N)c(C(=O)c2nc(N3CCNCC3)ccc2Cl)c1.Nc1ncc(Br)cc1C(=O)c1nc(N2CCCCC2)ccc1Cl.
What is the InChIKey of (2-amino-5-bromo-3-pyridinyl)-(3-chloro-6-piperidin-1-yl-2-pyridinyl)methanone;(2-amino-5-ethenyl-3-pyridinyl)-(3-chloro-6-piperazin-1-yl-2-pyridinyl)methanone?
The InChIKey is NDRMKJWHSYJBPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN5O.C16H16BrClN4O/c1-2-11-9-12(17(19)21-10-11)16(24)15-13(18)3-4-14(22-15)23-7-5-20-6-8-23;17-10-8-11(16(19)20-9-10)15(23)14-12(18)4-5-13(21-14)22-6-2-1-3-7-22/h2-4,9-10,20H,1,5-8H2,(H2,19,21);4-5,8-9H,1-3,6-7H2,(H2,19,20).
What are the key properties of (2-amino-5-bromo-3-pyridinyl)-(3-chloro-6-piperidin-1-yl-2-pyridinyl)methanone;(2-amino-5-ethenyl-3-pyridinyl)-(3-chloro-6-piperazin-1-yl-2-pyridinyl)methanone?
(2-amino-5-bromo-3-pyridinyl)-(3-chloro-6-piperidin-1-yl-2-pyridinyl)methanone;(2-amino-5-ethenyl-3-pyridinyl)-(3-chloro-6-piperazin-1-yl-2-pyridinyl)methanone has a molecular weight of 739.51 g/mol, XLogP of 5.69, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-5-bromo-3-pyridinyl)-(3-chloro-6-piperidin-1-yl-2-pyridinyl)methanone;(2-amino-5-ethenyl-3-pyridinyl)-(3-chloro-6-piperazin-1-yl-2-pyridinyl)methanone is sourced from PubChem (CID 159751290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).